REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x7d_1_A DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.598 176.600 -0.003 0.000 0.988 17 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 17 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 18 N N 1.691 120.385 118.700 -0.010 0.000 2.292 18 N HA 0.181 4.937 4.740 0.027 0.000 0.258 18 N C 0.977 176.488 175.510 0.001 0.000 1.261 18 N CA 0.446 53.490 53.050 -0.011 0.000 0.845 18 N CB 0.187 38.661 38.487 -0.022 0.000 1.064 18 N HN 0.819 nan 8.380 nan 0.000 0.471 19 I N -0.874 119.703 120.570 0.011 0.000 3.045 19 I HA -0.019 4.167 4.170 0.027 0.000 0.288 19 I C 0.443 176.581 176.117 0.036 0.000 1.238 19 I CA -0.460 60.859 61.300 0.032 0.000 1.396 19 I CB 0.582 38.613 38.000 0.051 0.000 1.355 19 I HN 0.520 nan 8.210 nan 0.000 0.601 20 Q N 4.019 123.850 119.800 0.052 0.000 2.256 20 Q HA 0.544 4.900 4.340 0.027 0.000 0.254 20 Q C -1.659 174.398 176.000 0.095 0.000 0.916 20 Q CA -0.788 55.053 55.803 0.063 0.000 0.932 20 Q CB 1.585 30.354 28.738 0.051 0.000 1.207 20 Q HN 0.696 nan 8.270 nan 0.000 0.426 21 V N 5.162 125.151 119.914 0.124 0.000 2.487 21 V HA 0.546 4.682 4.120 0.027 0.000 0.298 21 V C -0.242 175.949 176.094 0.161 0.000 1.028 21 V CA -0.701 61.693 62.300 0.157 0.000 0.860 21 V CB 1.414 33.382 31.823 0.242 0.000 0.991 21 V HN 0.699 nan 8.190 nan 0.000 0.427 22 V N 2.997 122.945 119.914 0.056 0.000 3.074 22 V HA 0.912 5.048 4.120 0.027 0.000 0.314 22 V C -0.869 175.133 176.094 -0.153 0.000 1.117 22 V CA -0.787 61.519 62.300 0.009 0.000 1.014 22 V CB 2.328 34.259 31.823 0.179 0.000 1.057 22 V HN 0.494 nan 8.190 nan 0.000 0.438 23 V N 2.480 122.287 119.914 -0.180 0.000 2.604 23 V HA 0.667 4.803 4.120 0.027 0.000 0.305 23 V C -0.208 175.923 176.094 0.062 0.000 1.043 23 V CA -0.613 61.564 62.300 -0.205 0.000 0.888 23 V CB 1.788 33.355 31.823 -0.425 0.000 0.995 23 V HN 1.029 nan 8.190 nan 0.000 0.429 24 R N 2.693 123.237 120.500 0.073 0.000 2.476 24 R HA 0.538 4.894 4.340 0.027 0.000 0.305 24 R C -1.075 175.243 176.300 0.030 0.000 0.965 24 R CA -0.336 55.838 56.100 0.123 0.000 0.867 24 R CB 1.456 31.820 30.300 0.107 0.000 1.176 24 R HN 0.810 nan 8.270 nan 0.000 0.447 25 C N 5.402 124.712 119.300 0.017 0.000 2.452 25 C HA 0.430 4.906 4.460 0.027 0.000 0.379 25 C C 0.616 175.563 174.990 -0.072 0.000 1.275 25 C CA -0.636 58.354 59.018 -0.047 0.000 2.056 25 C CB 0.060 27.759 27.740 -0.067 0.000 2.506 25 C HN 0.941 nan 8.230 nan 0.000 0.560 26 R N 6.522 126.952 120.500 -0.117 0.000 2.615 26 R HA 0.570 4.926 4.340 0.027 0.000 0.270 26 R C -2.567 173.608 176.300 -0.209 0.000 1.081 26 R CA -0.843 55.162 56.100 -0.159 0.000 1.154 26 R CB -0.029 30.167 30.300 -0.173 0.000 1.063 26 R HN 0.511 nan 8.270 nan 0.000 0.519 27 P HA 0.046 nan 4.420 nan 0.000 0.276 27 P C -0.752 176.463 177.300 -0.142 0.000 1.244 27 P CA -0.359 62.637 63.100 -0.173 0.000 0.801 27 P CB 0.416 32.062 31.700 -0.091 0.000 1.006 28 F N 1.405 121.334 119.950 -0.035 0.000 2.563 28 F HA -0.007 4.537 4.527 0.027 0.000 0.363 28 F C 1.744 177.522 175.800 -0.038 0.000 1.123 28 F CA 0.073 58.056 58.000 -0.027 0.000 1.307 28 F CB 0.106 39.102 39.000 -0.007 0.000 1.115 28 F HN 0.394 nan 8.300 nan 0.000 0.592 29 N N 2.117 120.934 118.700 0.194 0.000 2.405 29 N HA 0.125 4.882 4.740 0.027 0.000 0.269 29 N C 0.637 176.185 175.510 0.063 0.000 1.249 29 N CA -0.670 52.428 53.050 0.080 0.000 0.974 29 N CB 0.307 38.819 38.487 0.042 0.000 1.204 29 N HN 0.352 nan 8.380 nan 0.000 0.565 30 L N -0.429 120.812 121.223 0.031 0.000 1.990 30 L HA -0.198 4.158 4.340 0.027 0.000 0.213 30 L C 2.352 179.221 176.870 -0.002 0.000 1.072 30 L CA 2.404 57.252 54.840 0.013 0.000 0.755 30 L CB -2.111 39.953 42.059 0.009 0.000 0.889 30 L HN 0.858 nan 8.230 nan 0.000 0.432 31 A N -0.751 122.071 122.820 0.003 0.000 1.948 31 A HA -0.257 4.079 4.320 0.027 0.000 0.220 31 A C 2.189 179.754 177.584 -0.032 0.000 1.177 31 A CA 2.088 54.120 52.037 -0.009 0.000 0.636 31 A CB -0.454 18.547 19.000 0.003 0.000 0.815 31 A HN 0.581 nan 8.150 nan 0.000 0.449 32 E N -1.318 118.864 120.200 -0.030 0.000 2.122 32 E HA -0.085 4.282 4.350 0.027 0.000 0.190 32 E C 2.296 178.751 176.600 -0.242 0.000 0.977 32 E CA 0.662 56.993 56.400 -0.115 0.000 0.820 32 E CB -0.127 29.559 29.700 -0.023 0.000 0.770 32 E HN 0.638 nan 8.360 nan 0.000 0.462 33 R N 1.937 122.337 120.500 -0.166 0.000 2.070 33 R HA -0.182 4.174 4.340 0.027 0.000 0.233 33 R C 2.238 178.470 176.300 -0.115 0.000 1.137 33 R CA 1.848 57.855 56.100 -0.155 0.000 0.945 33 R CB -0.137 30.131 30.300 -0.054 0.000 0.845 33 R HN -0.076 nan 8.270 nan 0.000 0.430 34 K N -0.043 120.314 120.400 -0.073 0.000 2.189 34 K HA -0.174 4.162 4.320 0.027 0.000 0.207 34 K C 1.392 177.948 176.600 -0.073 0.000 1.046 34 K CA 1.842 58.094 56.287 -0.058 0.000 0.928 34 K CB -0.200 32.277 32.500 -0.037 0.000 0.720 34 K HN 0.361 nan 8.250 nan 0.000 0.458 35 A N -0.067 122.693 122.820 -0.100 0.000 2.307 35 A HA 0.146 4.483 4.320 0.027 0.000 0.218 35 A C 0.389 177.892 177.584 -0.135 0.000 1.228 35 A CA 0.454 52.429 52.037 -0.104 0.000 0.857 35 A CB -0.011 18.932 19.000 -0.094 0.000 0.897 35 A HN 0.272 nan 8.150 nan 0.000 0.495 36 S N -0.789 114.820 115.700 -0.152 0.000 3.550 36 S HA -0.177 4.309 4.470 0.027 0.000 0.372 36 S C 0.620 175.086 174.600 -0.222 0.000 0.966 36 S CA 0.317 58.417 58.200 -0.166 0.000 1.229 36 S CB -1.953 61.180 63.200 -0.113 0.000 0.917 36 S HN 1.519 nan 8.310 nan 0.000 0.496 37 A N 1.628 124.233 122.820 -0.359 0.000 2.498 37 A HA 0.424 4.760 4.320 0.027 0.000 0.239 37 A C 0.287 177.694 177.584 -0.295 0.000 1.068 37 A CA 0.186 51.971 52.037 -0.420 0.000 0.766 37 A CB -0.016 18.481 19.000 -0.838 0.000 1.003 37 A HN 0.845 nan 8.150 nan 0.000 0.497 38 H N 0.762 119.765 119.070 -0.112 0.000 2.459 38 H HA 0.645 5.217 4.556 0.027 0.000 0.332 38 H C 0.063 175.569 175.328 0.297 0.000 1.094 38 H CA -0.288 55.805 56.048 0.075 0.000 1.224 38 H CB 1.208 30.999 29.762 0.048 0.000 1.449 38 H HN 0.526 nan 8.280 nan 0.000 0.484 39 S N 2.521 118.456 115.700 0.392 0.000 2.562 39 S HA 0.029 4.515 4.470 0.027 0.000 0.281 39 S C 1.203 175.770 174.600 -0.055 0.000 1.333 39 S CA -0.599 57.732 58.200 0.217 0.000 1.052 39 S CB -0.098 63.151 63.200 0.081 0.000 0.884 39 S HN 0.707 nan 8.310 nan 0.000 0.506 40 I N 2.553 123.091 120.570 -0.053 0.000 3.956 40 I HA 0.436 4.623 4.170 0.027 0.000 0.333 40 I C -0.542 175.550 176.117 -0.042 0.000 1.302 40 I CA -0.330 60.919 61.300 -0.085 0.000 1.122 40 I CB 0.369 38.338 38.000 -0.052 0.000 1.013 40 I HN 0.204 nan 8.210 nan 0.000 0.405 41 V N 1.629 121.517 119.914 -0.044 0.000 2.513 41 V HA 0.446 4.582 4.120 0.027 0.000 0.299 41 V C -0.463 175.620 176.094 -0.017 0.000 1.035 41 V CA -0.395 61.890 62.300 -0.026 0.000 0.889 41 V CB 1.771 33.565 31.823 -0.048 0.000 0.988 41 V HN 0.255 nan 8.190 nan 0.000 0.440 42 E N 2.508 122.711 120.200 0.007 0.000 2.224 42 E HA 0.542 4.908 4.350 0.027 0.000 0.265 42 E C -1.559 175.056 176.600 0.026 0.000 0.878 42 E CA -0.438 55.969 56.400 0.012 0.000 0.759 42 E CB 1.947 31.654 29.700 0.013 0.000 1.164 42 E HN 0.685 nan 8.360 nan 0.000 0.414 43 C N 2.298 121.611 119.300 0.021 0.000 2.345 43 C HA 0.412 4.888 4.460 0.027 0.000 0.323 43 C C -0.550 174.449 174.990 0.015 0.000 1.276 43 C CA -0.826 58.207 59.018 0.026 0.000 1.543 43 C CB 0.678 28.429 27.740 0.018 0.000 2.211 43 C HN 0.660 nan 8.230 nan 0.000 0.493 44 D N 4.131 124.540 120.400 0.015 0.000 2.461 44 D HA 0.298 4.954 4.640 0.027 0.000 0.240 44 D C -1.287 175.006 176.300 -0.012 0.000 1.094 44 D CA -1.975 52.028 54.000 0.004 0.000 0.868 44 D CB 1.658 42.462 40.800 0.007 0.000 1.062 44 D HN 0.231 nan 8.370 nan 0.000 0.530 45 P HA -0.128 nan 4.420 nan 0.000 0.220 45 P C 1.495 178.769 177.300 -0.044 0.000 1.148 45 P CA 0.373 63.436 63.100 -0.062 0.000 0.803 45 P CB 0.632 32.297 31.700 -0.057 0.000 0.782 46 V N 0.995 120.896 119.914 -0.022 0.000 2.270 46 V HA -0.160 3.976 4.120 0.027 0.000 0.245 46 V C 2.804 178.890 176.094 -0.014 0.000 1.043 46 V CA 1.835 64.126 62.300 -0.016 0.000 1.014 46 V CB -1.042 30.776 31.823 -0.008 0.000 0.645 46 V HN 0.063 nan 8.190 nan 0.000 0.447 47 R N -0.299 120.195 120.500 -0.009 0.000 2.189 47 R HA 0.004 4.361 4.340 0.027 0.000 0.218 47 R C 0.595 176.895 176.300 0.001 0.000 1.074 47 R CA 0.267 56.364 56.100 -0.005 0.000 0.991 47 R CB -0.076 30.223 30.300 -0.003 0.000 0.883 47 R HN 0.449 nan 8.270 nan 0.000 0.457 48 K N 0.851 121.250 120.400 -0.002 0.000 3.162 48 K HA -0.179 4.157 4.320 0.027 0.000 0.268 48 K C -0.977 175.667 176.600 0.075 0.000 1.062 48 K CA 0.707 57.002 56.287 0.014 0.000 0.769 48 K CB -1.121 31.387 32.500 0.013 0.000 1.274 48 K HN 0.325 nan 8.250 nan 0.000 0.478 49 E N -0.097 120.146 120.200 0.071 0.000 2.288 49 E HA 0.514 4.880 4.350 0.027 0.000 0.268 49 E C -0.803 175.881 176.600 0.139 0.000 0.885 49 E CA -1.078 55.387 56.400 0.107 0.000 0.767 49 E CB 2.483 32.211 29.700 0.046 0.000 1.220 49 E HN -0.017 nan 8.360 nan 0.000 0.427 50 V N 1.511 121.560 119.914 0.225 0.000 2.555 50 V HA 0.438 4.574 4.120 0.027 0.000 0.302 50 V C -0.438 175.775 176.094 0.198 0.000 1.038 50 V CA -0.551 61.873 62.300 0.207 0.000 0.887 50 V CB 1.797 33.785 31.823 0.276 0.000 0.991 50 V HN 0.539 nan 8.190 nan 0.000 0.434 51 S N 3.263 119.036 115.700 0.121 0.000 2.532 51 S HA 0.786 5.273 4.470 0.027 0.000 0.299 51 S C -1.067 173.580 174.600 0.077 0.000 1.105 51 S CA -0.439 57.813 58.200 0.087 0.000 1.018 51 S CB 1.558 64.778 63.200 0.034 0.000 1.021 51 S HN 0.496 nan 8.310 nan 0.000 0.483 52 V N 5.505 125.473 119.914 0.090 0.000 2.487 52 V HA 0.535 4.672 4.120 0.027 0.000 0.298 52 V C 0.277 176.395 176.094 0.040 0.000 1.028 52 V CA -0.965 61.379 62.300 0.073 0.000 0.860 52 V CB 1.510 33.406 31.823 0.121 0.000 0.991 52 V HN 0.873 nan 8.190 nan 0.000 0.427 53 R N 2.493 122.999 120.500 0.011 0.000 2.296 53 R HA 0.224 4.581 4.340 0.027 0.000 0.323 53 R C 0.986 177.295 176.300 0.016 0.000 1.067 53 R CA 0.583 56.684 56.100 0.001 0.000 0.946 53 R CB 0.872 31.153 30.300 -0.031 0.000 0.991 53 R HN 0.953 nan 8.270 nan 0.000 0.448 54 T N 0.311 114.879 114.554 0.023 0.000 3.040 54 T HA 0.333 4.699 4.350 0.027 0.000 0.250 54 T C 0.654 175.371 174.700 0.028 0.000 1.058 54 T CA 0.150 62.269 62.100 0.031 0.000 0.988 54 T CB 0.753 69.641 68.868 0.034 0.000 0.993 54 T HN 0.621 nan 8.240 nan 0.000 0.519 55 G N -1.030 107.785 108.800 0.025 0.000 2.356 55 G HA2 0.564 4.540 3.960 0.027 0.000 0.294 55 G HA3 0.564 4.540 3.960 0.027 0.000 0.294 55 G C -0.306 174.611 174.900 0.028 0.000 1.423 55 G CA -0.002 45.115 45.100 0.028 0.000 0.806 55 G HN 1.198 nan 8.290 nan 0.000 0.527 56 G N -1.709 107.110 108.800 0.031 0.000 2.879 56 G HA2 0.324 4.300 3.960 0.027 0.000 0.686 56 G HA3 0.324 4.300 3.960 0.027 0.000 0.686 56 G C -0.759 174.169 174.900 0.046 0.000 1.115 56 G CA -0.131 44.987 45.100 0.031 0.000 0.770 56 G HN 1.467 nan 8.290 nan 0.000 0.601 57 L N 2.067 123.316 121.223 0.045 0.000 2.295 57 L HA 0.711 5.067 4.340 0.027 0.000 0.281 57 L C 1.229 178.131 176.870 0.055 0.000 1.018 57 L CA 0.791 55.666 54.840 0.059 0.000 0.841 57 L CB 0.510 42.595 42.059 0.042 0.000 1.218 57 L HN 2.534 nan 8.230 nan 0.000 0.424 58 A N 3.024 125.890 122.820 0.076 0.000 5.195 58 A HA -0.354 3.982 4.320 0.027 0.000 0.310 58 A C 1.464 179.073 177.584 0.042 0.000 1.951 58 A CA 1.257 53.333 52.037 0.064 0.000 0.714 58 A CB -1.643 17.387 19.000 0.050 0.000 1.301 58 A HN 0.975 nan 8.150 nan 0.000 0.369 59 D N 1.201 121.620 120.400 0.030 0.000 2.411 59 D HA 0.047 4.703 4.640 0.027 0.000 0.226 59 D C 0.473 176.783 176.300 0.017 0.000 0.988 59 D CA 1.835 55.847 54.000 0.022 0.000 0.938 59 D CB -0.527 40.284 40.800 0.018 0.000 0.883 59 D HN 1.134 nan 8.370 nan 0.000 0.525 60 K N -1.570 118.841 120.400 0.018 0.000 2.570 60 K HA 0.527 4.863 4.320 0.027 0.000 0.256 60 K C -1.684 174.924 176.600 0.014 0.000 0.939 60 K CA -0.772 55.523 56.287 0.013 0.000 0.833 60 K CB 1.735 34.240 32.500 0.009 0.000 1.318 60 K HN -0.137 nan 8.250 nan 0.000 0.433 61 S N 1.103 116.809 115.700 0.010 0.000 2.588 61 S HA 0.577 5.063 4.470 0.027 0.000 0.275 61 S C -1.131 173.471 174.600 0.003 0.000 1.130 61 S CA -0.937 57.269 58.200 0.010 0.000 0.855 61 S CB 1.983 65.189 63.200 0.009 0.000 1.116 61 S HN 0.637 nan 8.310 nan 0.000 0.472 62 S N 1.174 116.877 115.700 0.004 0.000 2.608 62 S HA 0.701 5.187 4.470 0.027 0.000 0.291 62 S C -0.432 174.165 174.600 -0.004 0.000 1.146 62 S CA -0.964 57.234 58.200 -0.003 0.000 1.043 62 S CB 0.868 64.068 63.200 -0.000 0.000 1.037 62 S HN 0.532 nan 8.310 nan 0.000 0.520 63 R N 0.608 121.099 120.500 -0.015 0.000 2.698 63 R HA 0.448 4.805 4.340 0.027 0.000 0.275 63 R C -1.215 175.062 176.300 -0.038 0.000 1.001 63 R CA -0.861 55.230 56.100 -0.014 0.000 0.896 63 R CB 1.993 32.282 30.300 -0.018 0.000 1.218 63 R HN 0.488 nan 8.270 nan 0.000 0.462 64 K N 1.586 121.974 120.400 -0.020 0.000 2.244 64 K HA 0.350 4.686 4.320 0.027 0.000 0.260 64 K C -0.386 176.122 176.600 -0.154 0.000 0.951 64 K CA -0.516 55.703 56.287 -0.114 0.000 0.826 64 K CB 2.231 34.710 32.500 -0.034 0.000 1.108 64 K HN 0.702 nan 8.250 nan 0.000 0.433 65 T N -0.423 113.900 114.554 -0.385 0.000 2.887 65 T HA 0.631 4.997 4.350 0.027 0.000 0.288 65 T C -1.011 173.342 174.700 -0.579 0.000 1.021 65 T CA -0.670 61.270 62.100 -0.266 0.000 1.000 65 T CB 0.665 69.443 68.868 -0.150 0.000 1.034 65 T HN 0.423 nan 8.240 nan 0.000 0.467 66 Y N -0.166 120.070 120.300 -0.106 0.000 2.504 66 Y HA 0.563 5.129 4.550 0.027 0.000 0.344 66 Y C 0.288 176.052 175.900 -0.226 0.000 1.023 66 Y CA -0.985 56.939 58.100 -0.293 0.000 1.020 66 Y CB 2.593 40.915 38.460 -0.231 0.000 1.282 66 Y HN 0.750 nan 8.280 nan 0.000 0.454 67 T N 3.579 118.015 114.554 -0.196 0.000 2.829 67 T HA 0.671 5.038 4.350 0.027 0.000 0.282 67 T C -0.924 173.565 174.700 -0.353 0.000 0.990 67 T CA -0.424 61.605 62.100 -0.119 0.000 1.028 67 T CB 0.475 69.310 68.868 -0.054 0.000 0.951 67 T HN 0.345 nan 8.240 nan 0.000 0.460 68 F N 0.062 120.074 119.950 0.104 0.000 2.764 68 F HA 0.378 4.919 4.527 0.023 0.000 0.347 68 F C 1.425 177.231 175.800 0.010 0.000 1.151 68 F CA -1.057 56.984 58.000 0.069 0.000 1.021 68 F CB 1.064 40.100 39.000 0.061 0.000 1.438 68 F HN 0.430 nan 8.300 nan 0.000 0.516 69 D N 0.270 120.803 120.400 0.222 0.000 2.117 69 D HA -0.027 4.629 4.640 0.027 0.000 0.198 69 D C 0.249 176.571 176.300 0.036 0.000 0.982 69 D CA 1.871 55.928 54.000 0.095 0.000 0.828 69 D CB 0.174 41.022 40.800 0.081 0.000 0.967 69 D HN 0.275 nan 8.370 nan 0.000 0.464 70 M N -0.872 118.734 119.600 0.010 0.000 2.683 70 M HA 0.448 4.944 4.480 0.027 0.000 0.274 70 M C -1.275 174.872 176.300 -0.256 0.000 1.272 70 M CA -0.844 54.344 55.300 -0.187 0.000 0.833 70 M CB 3.610 35.993 32.600 -0.362 0.000 1.708 70 M HN -0.443 nan 8.290 nan 0.000 0.463 71 V N 1.173 120.793 119.914 -0.490 0.000 2.808 71 V HA 0.582 4.718 4.120 0.027 0.000 0.308 71 V C -1.861 173.913 176.094 -0.534 0.000 1.099 71 V CA -0.555 61.542 62.300 -0.338 0.000 0.920 71 V CB 2.311 34.082 31.823 -0.085 0.000 1.014 71 V HN 0.652 nan 8.190 nan 0.000 0.425 72 F N 2.454 122.406 119.950 0.004 0.000 2.496 72 F HA 0.713 5.255 4.527 0.026 0.000 0.341 72 F C 0.910 176.705 175.800 -0.007 0.000 1.134 72 F CA -0.490 57.512 58.000 0.004 0.000 0.968 72 F CB 1.833 40.836 39.000 0.006 0.000 1.205 72 F HN 0.607 nan 8.300 nan 0.000 0.436 73 G N 0.908 109.793 108.800 0.142 0.000 2.651 73 G HA2 0.395 4.371 3.960 0.027 0.000 0.260 73 G HA3 0.395 4.371 3.960 0.027 0.000 0.260 73 G C 0.922 175.857 174.900 0.057 0.000 1.216 73 G CA -0.120 45.021 45.100 0.067 0.000 0.913 73 G HN 0.819 nan 8.290 nan 0.000 0.535 74 A N -0.473 122.345 122.820 -0.003 0.000 2.070 74 A HA -0.013 4.323 4.320 0.027 0.000 0.220 74 A C 2.448 180.025 177.584 -0.010 0.000 1.159 74 A CA 2.283 54.295 52.037 -0.041 0.000 0.656 74 A CB -0.458 18.471 19.000 -0.118 0.000 0.800 74 A HN 1.173 nan 8.150 nan 0.000 0.453 75 S N -1.184 114.529 115.700 0.022 0.000 2.593 75 S HA 0.067 4.553 4.470 0.027 0.000 0.217 75 S C 0.653 175.285 174.600 0.054 0.000 0.966 75 S CA 0.367 58.588 58.200 0.034 0.000 0.914 75 S CB -0.744 62.479 63.200 0.039 0.000 0.776 75 S HN 0.325 nan 8.310 nan 0.000 0.523 76 T N 3.695 118.295 114.554 0.077 0.000 2.908 76 T HA 0.141 4.507 4.350 0.027 0.000 0.301 76 T C 0.083 174.821 174.700 0.063 0.000 1.019 76 T CA 0.407 62.565 62.100 0.096 0.000 1.152 76 T CB 0.372 69.330 68.868 0.151 0.000 0.966 76 T HN 0.396 nan 8.240 nan 0.000 0.540 77 K N 2.354 122.784 120.400 0.050 0.000 2.106 77 K HA 0.252 4.588 4.320 0.027 0.000 0.246 77 K C 1.499 178.102 176.600 0.005 0.000 0.987 77 K CA -1.010 55.304 56.287 0.045 0.000 0.904 77 K CB 0.800 33.319 32.500 0.031 0.000 1.071 77 K HN 0.436 nan 8.250 nan 0.000 0.453 78 Q N 0.732 120.533 119.800 0.002 0.000 2.112 78 Q HA -0.201 4.155 4.340 0.027 0.000 0.206 78 Q C 1.917 177.892 176.000 -0.041 0.000 0.987 78 Q CA 1.512 57.280 55.803 -0.058 0.000 0.858 78 Q CB -0.329 28.332 28.738 -0.129 0.000 0.905 78 Q HN 0.592 nan 8.270 nan 0.000 0.420 79 I N 1.837 122.390 120.570 -0.029 0.000 2.335 79 I HA -0.236 3.950 4.170 0.027 0.000 0.251 79 I C 1.178 177.325 176.117 0.050 0.000 1.129 79 I CA 1.542 62.848 61.300 0.010 0.000 1.402 79 I CB -0.203 37.785 38.000 -0.020 0.000 1.069 79 I HN 0.028 nan 8.210 nan 0.000 0.424 80 D N -0.468 119.936 120.400 0.007 0.000 2.213 80 D HA -0.038 4.618 4.640 0.027 0.000 0.205 80 D C 2.391 178.646 176.300 -0.075 0.000 0.961 80 D CA 1.078 55.090 54.000 0.018 0.000 0.853 80 D CB -0.125 40.712 40.800 0.062 0.000 0.967 80 D HN 0.276 nan 8.370 nan 0.000 0.496 81 V N 0.729 120.489 119.914 -0.256 0.000 2.427 81 V HA -0.240 3.896 4.120 0.027 0.000 0.248 81 V C 2.186 178.167 176.094 -0.188 0.000 1.051 81 V CA 1.235 63.252 62.300 -0.472 0.000 1.048 81 V CB -0.594 30.942 31.823 -0.478 0.000 0.666 81 V HN 0.169 nan 8.190 nan 0.000 0.456 82 Y N 1.296 121.508 120.300 -0.147 0.000 2.133 82 Y HA -0.213 4.353 4.550 0.027 0.000 0.287 82 Y C 2.784 178.658 175.900 -0.043 0.000 1.134 82 Y CA 1.785 59.833 58.100 -0.087 0.000 1.133 82 Y CB -0.172 38.241 38.460 -0.079 0.000 0.987 82 Y HN 0.049 nan 8.280 nan 0.000 0.502 83 R N -0.420 120.065 120.500 -0.025 0.000 2.103 83 R HA -0.171 4.185 4.340 0.027 0.000 0.242 83 R C 2.397 178.643 176.300 -0.090 0.000 1.142 83 R CA 1.863 57.931 56.100 -0.053 0.000 0.960 83 R CB -0.475 29.854 30.300 0.049 0.000 0.858 83 R HN 0.272 nan 8.270 nan 0.000 0.439 84 S N -0.349 115.339 115.700 -0.020 0.000 2.388 84 S HA -0.019 4.468 4.470 0.027 0.000 0.223 84 S C 2.007 176.623 174.600 0.026 0.000 1.034 84 S CA 0.911 59.152 58.200 0.068 0.000 0.963 84 S CB 0.239 63.614 63.200 0.291 0.000 0.827 84 S HN 0.065 nan 8.310 nan 0.000 0.481 85 V N 0.819 120.717 119.914 -0.026 0.000 2.581 85 V HA 0.072 4.208 4.120 0.027 0.000 0.240 85 V C 2.100 178.105 176.094 -0.148 0.000 1.054 85 V CA 0.777 63.058 62.300 -0.032 0.000 1.076 85 V CB -0.296 31.526 31.823 -0.001 0.000 0.748 85 V HN 0.294 nan 8.190 nan 0.000 0.474 86 V N -1.176 118.545 119.914 -0.323 0.000 2.426 86 V HA -0.169 3.968 4.120 0.027 0.000 0.242 86 V C 2.488 178.305 176.094 -0.461 0.000 1.036 86 V CA 1.469 63.519 62.300 -0.417 0.000 1.044 86 V CB -0.565 30.921 31.823 -0.562 0.000 0.688 86 V HN 0.663 nan 8.190 nan 0.000 0.462 87 C N 1.940 120.858 119.300 -0.635 0.000 2.375 87 C HA -0.132 4.344 4.460 0.027 0.000 0.274 87 C C 0.552 175.439 174.990 -0.172 0.000 1.190 87 C CA 2.344 61.153 59.018 -0.348 0.000 1.775 87 C CB -1.512 26.094 27.740 -0.224 0.000 2.067 87 C HN 0.464 nan 8.230 nan 0.000 0.463 88 P HA 0.024 nan 4.420 nan 0.000 0.222 88 P C 1.608 178.849 177.300 -0.098 0.000 1.153 88 P CA 1.367 64.409 63.100 -0.098 0.000 0.798 88 P CB -0.298 31.353 31.700 -0.081 0.000 0.796 89 I N -0.929 119.578 120.570 -0.106 0.000 2.252 89 I HA -0.208 3.978 4.170 0.027 0.000 0.245 89 I C 2.256 178.333 176.117 -0.067 0.000 1.102 89 I CA 1.029 62.277 61.300 -0.086 0.000 1.385 89 I CB -0.533 37.422 38.000 -0.076 0.000 1.064 89 I HN -0.077 nan 8.210 nan 0.000 0.414 90 L N 0.802 121.983 121.223 -0.070 0.000 2.093 90 L HA -0.198 4.159 4.340 0.027 0.000 0.208 90 L C 1.904 178.753 176.870 -0.035 0.000 1.085 90 L CA 1.940 56.759 54.840 -0.036 0.000 0.755 90 L CB -0.787 41.269 42.059 -0.006 0.000 0.904 90 L HN 0.137 nan 8.230 nan 0.000 0.435 91 D N -0.118 120.255 120.400 -0.044 0.000 2.133 91 D HA -0.232 4.424 4.640 0.027 0.000 0.195 91 D C 2.109 178.398 176.300 -0.020 0.000 0.997 91 D CA 1.527 55.506 54.000 -0.035 0.000 0.840 91 D CB 0.073 40.849 40.800 -0.040 0.000 0.947 91 D HN 0.468 nan 8.370 nan 0.000 0.452 92 E N -0.291 119.885 120.200 -0.041 0.000 2.107 92 E HA -0.075 4.292 4.350 0.027 0.000 0.191 92 E C 2.219 178.871 176.600 0.087 0.000 0.982 92 E CA 0.197 56.579 56.400 -0.029 0.000 0.809 92 E CB 0.141 29.723 29.700 -0.196 0.000 0.756 92 E HN 0.022 nan 8.360 nan 0.000 0.459 93 V N 0.836 120.771 119.914 0.035 0.000 2.343 93 V HA -0.261 3.876 4.120 0.027 0.000 0.247 93 V C 2.119 178.230 176.094 0.029 0.000 1.051 93 V CA 1.575 63.901 62.300 0.044 0.000 1.036 93 V CB -0.351 31.476 31.823 0.007 0.000 0.654 93 V HN 0.326 nan 8.190 nan 0.000 0.451 94 I N -0.825 119.746 120.570 0.001 0.000 2.454 94 I HA -0.265 3.921 4.170 0.027 0.000 0.254 94 I C 2.287 178.407 176.117 0.005 0.000 1.156 94 I CA 1.539 62.823 61.300 -0.027 0.000 1.433 94 I CB -0.187 37.776 38.000 -0.061 0.000 1.082 94 I HN 0.295 nan 8.210 nan 0.000 0.432 95 M N -0.251 119.386 119.600 0.062 0.000 2.630 95 M HA 0.036 4.532 4.480 0.027 0.000 0.254 95 M C 1.343 177.672 176.300 0.049 0.000 1.092 95 M CA 0.990 56.347 55.300 0.094 0.000 1.087 95 M CB 0.127 32.854 32.600 0.212 0.000 1.453 95 M HN 0.448 nan 8.290 nan 0.000 0.509 96 G N -0.371 108.450 108.800 0.036 0.000 2.134 96 G HA2 -0.241 3.735 3.960 0.027 0.000 0.209 96 G HA3 -0.241 3.735 3.960 0.027 0.000 0.209 96 G C -0.306 174.532 174.900 -0.104 0.000 0.993 96 G CA -0.618 44.446 45.100 -0.061 0.000 0.669 96 G HN 0.432 nan 8.290 nan 0.000 0.519 97 Y N 0.528 120.804 120.300 -0.039 0.000 2.316 97 Y HA 0.525 5.091 4.550 0.027 0.000 0.324 97 Y C 0.905 176.782 175.900 -0.038 0.000 1.267 97 Y CA -0.736 57.343 58.100 -0.034 0.000 1.311 97 Y CB 0.658 39.102 38.460 -0.027 0.000 1.267 97 Y HN 0.057 nan 8.280 nan 0.000 0.516 98 N N 0.896 119.674 118.700 0.131 0.000 2.472 98 N HA 0.337 5.094 4.740 0.027 0.000 0.277 98 N C -1.288 174.262 175.510 0.068 0.000 1.081 98 N CA -0.209 52.879 53.050 0.064 0.000 0.973 98 N CB 0.918 39.422 38.487 0.028 0.000 1.105 98 N HN 0.486 nan 8.380 nan 0.000 0.470 99 C N 0.421 119.739 119.300 0.029 0.000 2.779 99 C HA 0.720 5.196 4.460 0.027 0.000 0.314 99 C C 0.148 175.118 174.990 -0.032 0.000 1.231 99 C CA -0.621 58.399 59.018 0.003 0.000 1.652 99 C CB 1.874 29.609 27.740 -0.009 0.000 2.198 99 C HN 0.584 nan 8.230 nan 0.000 0.483 100 T N 2.026 116.546 114.554 -0.057 0.000 2.886 100 T HA 0.627 4.993 4.350 0.027 0.000 0.292 100 T C -0.916 173.697 174.700 -0.145 0.000 1.012 100 T CA -0.175 61.831 62.100 -0.157 0.000 0.982 100 T CB 0.889 69.612 68.868 -0.242 0.000 1.018 100 T HN 0.474 nan 8.240 nan 0.000 0.451 101 I N 3.059 123.518 120.570 -0.184 0.000 2.418 101 I HA 0.466 4.652 4.170 0.027 0.000 0.287 101 I C -0.991 175.029 176.117 -0.162 0.000 1.008 101 I CA -0.778 60.466 61.300 -0.094 0.000 1.104 101 I CB 1.257 39.241 38.000 -0.028 0.000 1.264 101 I HN 0.482 nan 8.210 nan 0.000 0.438 102 F N 4.237 124.233 119.950 0.077 0.000 2.399 102 F HA 0.641 5.190 4.527 0.036 0.000 0.334 102 F C 0.629 176.490 175.800 0.102 0.000 1.097 102 F CA -0.524 57.538 58.000 0.103 0.000 1.076 102 F CB 1.621 40.699 39.000 0.129 0.000 1.162 102 F HN 0.420 nan 8.300 nan 0.000 0.495 103 A N 3.806 126.806 122.820 0.299 0.000 2.271 103 A HA 0.602 4.938 4.320 0.027 0.000 0.317 103 A C -1.903 175.814 177.584 0.221 0.000 1.245 103 A CA -0.498 51.663 52.037 0.206 0.000 0.857 103 A CB 0.231 19.302 19.000 0.118 0.000 1.175 103 A HN 0.719 nan 8.150 nan 0.000 0.512 104 Y N 1.753 122.086 120.300 0.056 0.000 2.406 104 Y HA 0.627 5.186 4.550 0.015 0.000 0.340 104 Y C 0.208 176.068 175.900 -0.066 0.000 0.975 104 Y CA 0.439 58.528 58.100 -0.018 0.000 1.056 104 Y CB 1.941 40.373 38.460 -0.046 0.000 1.210 104 Y HN 1.356 nan 8.280 nan 0.000 0.448 105 G N 4.369 112.786 108.800 -0.637 0.000 2.336 105 G HA2 0.195 4.171 3.960 0.027 0.000 0.300 105 G HA3 0.195 4.171 3.960 0.027 0.000 0.300 105 G C -1.958 172.726 174.900 -0.359 0.000 1.375 105 G CA -0.880 43.995 45.100 -0.375 0.000 0.885 105 G HN 0.852 nan 8.290 nan 0.000 0.599 106 Q N -0.210 119.456 119.800 -0.223 0.000 2.354 106 Q HA 0.542 4.898 4.340 0.027 0.000 0.244 106 Q C 0.016 175.937 176.000 -0.131 0.000 0.969 106 Q CA 0.037 55.735 55.803 -0.175 0.000 0.885 106 Q CB 0.577 29.246 28.738 -0.114 0.000 1.241 106 Q HN 0.414 nan 8.270 nan 0.000 0.461 107 T N 1.890 116.374 114.554 -0.116 0.000 2.891 107 T HA 0.243 4.609 4.350 0.027 0.000 0.296 107 T C 1.052 175.717 174.700 -0.057 0.000 1.025 107 T CA 1.233 63.284 62.100 -0.081 0.000 1.149 107 T CB -0.039 68.788 68.868 -0.068 0.000 1.007 107 T HN 1.011 nan 8.240 nan 0.000 0.528 108 G N 2.417 111.191 108.800 -0.043 0.000 2.176 108 G HA2 -0.301 3.675 3.960 0.027 0.000 0.232 108 G HA3 -0.301 3.675 3.960 0.027 0.000 0.232 108 G C 0.854 175.728 174.900 -0.044 0.000 0.986 108 G CA 0.644 45.724 45.100 -0.034 0.000 0.643 108 G HN 1.022 nan 8.290 nan 0.000 0.522 109 T N -2.435 112.089 114.554 -0.050 0.000 3.022 109 T HA 0.488 4.854 4.350 0.027 0.000 0.250 109 T C 1.896 176.570 174.700 -0.042 0.000 1.060 109 T CA 1.438 63.505 62.100 -0.056 0.000 1.013 109 T CB 0.750 69.580 68.868 -0.062 0.000 0.982 109 T HN 2.143 nan 8.240 nan 0.000 0.508 110 G N 1.387 110.181 108.800 -0.010 0.000 2.186 110 G HA2 -0.163 3.813 3.960 0.027 0.000 0.130 110 G HA3 -0.163 3.813 3.960 0.027 0.000 0.130 110 G C 0.567 175.525 174.900 0.097 0.000 1.031 110 G CA 0.101 45.236 45.100 0.058 0.000 0.697 110 G HN 0.452 nan 8.290 nan 0.000 0.494 111 K N -0.446 119.983 120.400 0.049 0.000 2.001 111 K HA -0.029 4.307 4.320 0.027 0.000 0.208 111 K C 2.548 179.186 176.600 0.064 0.000 1.048 111 K CA 1.866 58.181 56.287 0.046 0.000 0.932 111 K CB -0.186 32.318 32.500 0.007 0.000 0.715 111 K HN 0.295 nan 8.250 nan 0.000 0.437 112 T N 0.990 115.584 114.554 0.068 0.000 2.857 112 T HA -0.102 4.264 4.350 0.027 0.000 0.266 112 T C 1.468 176.212 174.700 0.073 0.000 1.048 112 T CA 0.822 62.957 62.100 0.059 0.000 1.139 112 T CB -0.303 68.599 68.868 0.056 0.000 0.874 112 T HN 0.155 nan 8.240 nan 0.000 0.455 113 F N 2.210 122.151 119.950 -0.015 0.000 2.120 113 F HA -0.200 4.342 4.527 0.026 0.000 0.300 113 F C 2.395 178.181 175.800 -0.025 0.000 1.095 113 F CA 1.421 59.411 58.000 -0.017 0.000 1.249 113 F CB -0.658 38.331 39.000 -0.018 0.000 0.995 113 F HN 0.069 nan 8.300 nan 0.000 0.480 114 T N 0.604 115.204 114.554 0.077 0.000 2.737 114 T HA -0.146 4.221 4.350 0.027 0.000 0.265 114 T C 1.950 176.599 174.700 -0.085 0.000 1.038 114 T CA 1.620 63.707 62.100 -0.021 0.000 1.144 114 T CB -0.109 68.784 68.868 0.040 0.000 0.866 114 T HN 0.140 nan 8.240 nan 0.000 0.434 115 M N 0.729 120.301 119.600 -0.048 0.000 2.334 115 M HA 0.161 4.658 4.480 0.027 0.000 0.266 115 M C 1.854 178.090 176.300 -0.106 0.000 1.082 115 M CA 1.251 56.518 55.300 -0.056 0.000 1.141 115 M CB -0.683 31.908 32.600 -0.015 0.000 1.380 115 M HN 0.344 nan 8.290 nan 0.000 0.440 116 E N -0.412 119.718 120.200 -0.117 0.000 2.228 116 E HA 0.327 4.693 4.350 0.027 0.000 0.197 116 E C 0.987 177.473 176.600 -0.190 0.000 0.909 116 E CA 0.384 56.701 56.400 -0.138 0.000 0.911 116 E CB 0.451 30.100 29.700 -0.086 0.000 0.887 116 E HN 0.444 nan 8.360 nan 0.000 0.481 117 G N 1.540 110.162 108.800 -0.296 0.000 2.698 117 G HA2 -0.259 3.718 3.960 0.027 0.000 0.233 117 G HA3 -0.259 3.718 3.960 0.027 0.000 0.233 117 G C -0.483 174.286 174.900 -0.219 0.000 1.352 117 G CA 0.019 44.828 45.100 -0.485 0.000 0.879 117 G HN 0.223 nan 8.290 nan 0.000 0.567 118 E N -0.868 119.236 120.200 -0.160 0.000 2.459 118 E HA 0.622 4.988 4.350 0.027 0.000 0.275 118 E C -0.474 176.156 176.600 0.051 0.000 0.987 118 E CA -1.245 55.166 56.400 0.018 0.000 0.828 118 E CB 1.069 30.846 29.700 0.128 0.000 1.428 118 E HN 0.403 nan 8.360 nan 0.000 0.457 119 R N 0.552 121.113 120.500 0.102 0.000 2.349 119 R HA 0.404 4.760 4.340 0.027 0.000 0.299 119 R C -0.515 175.863 176.300 0.130 0.000 1.027 119 R CA -0.499 55.676 56.100 0.126 0.000 0.958 119 R CB 1.024 31.412 30.300 0.146 0.000 1.047 119 R HN 0.396 nan 8.270 nan 0.000 0.468 120 S N 4.667 120.462 115.700 0.158 0.000 2.562 120 S HA 0.177 4.663 4.470 0.027 0.000 0.281 120 S C -1.842 172.845 174.600 0.144 0.000 1.333 120 S CA -0.714 57.601 58.200 0.191 0.000 1.052 120 S CB 0.319 63.739 63.200 0.367 0.000 0.884 120 S HN 0.388 nan 8.310 nan 0.000 0.506 121 P HA 0.229 nan 4.420 nan 0.000 0.274 121 P C 0.073 177.396 177.300 0.040 0.000 1.237 121 P CA -0.170 62.972 63.100 0.071 0.000 0.793 121 P CB 0.139 31.875 31.700 0.060 0.000 0.977 122 N N 0.618 119.334 118.700 0.027 0.000 2.776 122 N HA -0.198 4.559 4.740 0.027 0.000 0.250 122 N C -0.415 175.085 175.510 -0.017 0.000 1.112 122 N CA 1.264 54.316 53.050 0.002 0.000 0.733 122 N CB -1.871 36.611 38.487 -0.009 0.000 1.097 122 N HN 0.640 nan 8.380 nan 0.000 0.558 123 E N -1.353 118.847 120.200 0.001 0.000 2.440 123 E HA -0.341 4.025 4.350 0.027 0.000 0.246 123 E C 0.627 177.179 176.600 -0.081 0.000 1.165 123 E CA 0.902 57.293 56.400 -0.014 0.000 0.726 123 E CB -0.981 28.712 29.700 -0.011 0.000 1.271 123 E HN 0.722 nan 8.360 nan 0.000 0.397 124 E N -0.690 119.427 120.200 -0.139 0.000 2.153 124 E HA -0.140 4.226 4.350 0.027 0.000 0.194 124 E C 0.010 176.265 176.600 -0.576 0.000 0.988 124 E CA 1.086 57.253 56.400 -0.389 0.000 0.811 124 E CB 0.277 29.664 29.700 -0.523 0.000 0.746 124 E HN 0.361 nan 8.360 nan 0.000 0.466 125 Y N -0.596 119.681 120.300 -0.039 0.000 2.536 125 Y HA 0.198 4.764 4.550 0.027 0.000 0.347 125 Y C 0.362 176.209 175.900 -0.088 0.000 1.000 125 Y CA -1.117 56.941 58.100 -0.070 0.000 1.051 125 Y CB 1.718 40.133 38.460 -0.077 0.000 1.259 125 Y HN -0.181 nan 8.280 nan 0.000 0.468 126 T N -1.492 113.082 114.554 0.034 0.000 2.813 126 T HA -0.022 4.344 4.350 0.027 0.000 0.297 126 T C 1.103 175.717 174.700 -0.143 0.000 1.036 126 T CA -0.630 61.421 62.100 -0.081 0.000 1.044 126 T CB 0.585 69.350 68.868 -0.172 0.000 0.993 126 T HN 0.939 nan 8.240 nan 0.000 0.535 127 W N 2.156 123.299 121.300 -0.262 0.000 2.363 127 W HA -0.110 4.566 4.660 0.027 0.000 0.296 127 W C 1.230 177.643 176.519 -0.176 0.000 1.212 127 W CA 1.326 58.520 57.345 -0.251 0.000 1.260 127 W CB -0.809 28.382 29.460 -0.448 0.000 1.131 127 W HN 0.933 nan 8.180 nan 0.000 0.530 128 E N 1.652 120.999 120.200 -1.421 0.000 2.478 128 E HA -0.182 4.184 4.350 0.027 0.000 0.198 128 E C 1.365 177.485 176.600 -0.801 0.000 1.046 128 E CA 1.347 56.883 56.400 -1.440 0.000 0.870 128 E CB -0.457 28.270 29.700 -1.622 0.000 0.818 128 E HN 0.668 nan 8.360 nan 0.000 0.527 129 E N 0.759 120.656 120.200 -0.506 0.000 2.601 129 E HA 0.078 4.445 4.350 0.027 0.000 0.219 129 E C -0.088 176.246 176.600 -0.444 0.000 0.964 129 E CA -0.477 55.696 56.400 -0.379 0.000 1.050 129 E CB 0.183 29.750 29.700 -0.220 0.000 1.068 129 E HN -0.067 nan 8.360 nan 0.000 0.496 130 D N 3.329 123.509 120.400 -0.368 0.000 2.401 130 D HA 0.027 4.683 4.640 0.027 0.000 0.254 130 D C -1.296 174.756 176.300 -0.412 0.000 1.192 130 D CA -1.816 51.931 54.000 -0.422 0.000 0.885 130 D CB 1.603 42.335 40.800 -0.113 0.000 1.147 130 D HN 0.045 nan 8.370 nan 0.000 0.478 131 P HA 0.002 nan 4.420 nan 0.000 0.241 131 P C 1.322 178.513 177.300 -0.182 0.000 1.191 131 P CA 0.355 63.267 63.100 -0.314 0.000 0.771 131 P CB 0.403 31.924 31.700 -0.298 0.000 0.929 132 L N -1.194 119.939 121.223 -0.150 0.000 2.567 132 L HA 0.216 4.573 4.340 0.027 0.000 0.225 132 L C 1.316 178.044 176.870 -0.237 0.000 1.119 132 L CA -0.372 54.395 54.840 -0.122 0.000 0.871 132 L CB -0.623 41.441 42.059 0.008 0.000 1.036 132 L HN -0.133 nan 8.230 nan 0.000 0.459 133 A N 0.529 123.243 122.820 -0.178 0.000 2.555 133 A HA 0.400 4.736 4.320 0.027 0.000 0.233 133 A C 0.746 178.191 177.584 -0.230 0.000 1.060 133 A CA 0.751 52.695 52.037 -0.155 0.000 0.759 133 A CB 0.010 18.954 19.000 -0.092 0.000 0.995 133 A HN 0.294 nan 8.150 nan 0.000 0.506 134 G N -0.513 108.158 108.800 -0.216 0.000 2.990 134 G HA2 0.470 4.446 3.960 0.027 0.000 0.208 134 G HA3 0.470 4.446 3.960 0.027 0.000 0.208 134 G C 0.876 175.701 174.900 -0.125 0.000 1.334 134 G CA -0.247 44.722 45.100 -0.220 0.000 1.024 134 G HN 0.588 nan 8.290 nan 0.000 0.574 135 I N -0.137 120.385 120.570 -0.079 0.000 2.142 135 I HA -0.153 4.033 4.170 0.027 0.000 0.240 135 I C 2.707 178.804 176.117 -0.032 0.000 1.078 135 I CA 1.111 62.419 61.300 0.014 0.000 1.343 135 I CB -0.258 37.750 38.000 0.013 0.000 1.046 135 I HN 0.347 nan 8.210 nan 0.000 0.405 136 I N 1.026 121.512 120.570 -0.141 0.000 2.091 136 I HA -0.244 3.942 4.170 0.027 0.000 0.239 136 I C -0.333 175.681 176.117 -0.172 0.000 1.061 136 I CA 1.870 63.008 61.300 -0.271 0.000 1.317 136 I CB -1.825 35.831 38.000 -0.572 0.000 1.031 136 I HN 0.203 nan 8.210 nan 0.000 0.401 137 P HA -0.138 nan 4.420 nan 0.000 0.217 137 P C 1.484 178.889 177.300 0.175 0.000 1.151 137 P CA 1.577 64.721 63.100 0.074 0.000 0.828 137 P CB -0.166 31.629 31.700 0.158 0.000 0.788 138 R N -0.517 119.971 120.500 -0.020 0.000 2.081 138 R HA -0.048 4.308 4.340 0.027 0.000 0.235 138 R C 2.450 178.671 176.300 -0.132 0.000 1.131 138 R CA 1.903 57.874 56.100 -0.215 0.000 0.960 138 R CB -1.174 28.732 30.300 -0.658 0.000 0.856 138 R HN 0.200 nan 8.270 nan 0.000 0.436 139 T N 1.583 116.139 114.554 0.004 0.000 2.746 139 T HA -0.080 4.286 4.350 0.027 0.000 0.267 139 T C 1.880 176.651 174.700 0.117 0.000 1.039 139 T CA 1.011 63.193 62.100 0.136 0.000 1.142 139 T CB -0.120 68.836 68.868 0.146 0.000 0.866 139 T HN 0.120 nan 8.240 nan 0.000 0.444 140 L N 0.168 121.477 121.223 0.143 0.000 2.017 140 L HA -0.132 4.224 4.340 0.027 0.000 0.208 140 L C 2.706 179.786 176.870 0.351 0.000 1.073 140 L CA 1.460 56.430 54.840 0.216 0.000 0.745 140 L CB -0.729 41.477 42.059 0.245 0.000 0.894 140 L HN 0.414 nan 8.230 nan 0.000 0.432 141 H N 0.253 119.523 119.070 0.333 0.000 2.319 141 H HA -0.193 4.379 4.556 0.027 0.000 0.299 141 H C 2.210 177.659 175.328 0.202 0.000 1.092 141 H CA 1.738 57.985 56.048 0.332 0.000 1.302 141 H CB 0.226 30.086 29.762 0.163 0.000 1.373 141 H HN 0.326 nan 8.280 nan 0.000 0.497 142 Q N 0.454 120.348 119.800 0.157 0.000 2.170 142 Q HA -0.087 4.270 4.340 0.027 0.000 0.203 142 Q C 2.775 178.766 176.000 -0.015 0.000 0.976 142 Q CA 0.790 56.644 55.803 0.084 0.000 0.858 142 Q CB -0.141 28.678 28.738 0.136 0.000 0.907 142 Q HN 0.588 nan 8.270 nan 0.000 0.433 143 I N -0.078 120.442 120.570 -0.082 0.000 2.208 143 I HA -0.290 3.896 4.170 0.027 0.000 0.245 143 I C 1.780 177.649 176.117 -0.413 0.000 1.097 143 I CA 1.231 62.353 61.300 -0.297 0.000 1.363 143 I CB -0.306 37.435 38.000 -0.431 0.000 1.051 143 I HN 0.081 nan 8.210 nan 0.000 0.413 144 F N 0.687 120.602 119.950 -0.058 0.000 2.234 144 F HA -0.144 4.400 4.527 0.027 0.000 0.299 144 F C 2.556 178.325 175.800 -0.052 0.000 1.087 144 F CA 0.954 58.960 58.000 0.009 0.000 1.340 144 F CB -0.479 38.562 39.000 0.068 0.000 1.031 144 F HN 0.027 nan 8.300 nan 0.000 0.500 145 E N 0.733 120.954 120.200 0.036 0.000 2.046 145 E HA -0.142 4.224 4.350 0.027 0.000 0.190 145 E C 2.067 178.659 176.600 -0.012 0.000 0.982 145 E CA 1.052 57.456 56.400 0.008 0.000 0.800 145 E CB -0.418 29.282 29.700 -0.000 0.000 0.756 145 E HN 0.407 nan 8.360 nan 0.000 0.449 146 K N 0.354 120.718 120.400 -0.060 0.000 2.211 146 K HA 0.013 4.349 4.320 0.027 0.000 0.203 146 K C 1.661 178.191 176.600 -0.117 0.000 1.050 146 K CA 0.599 56.841 56.287 -0.076 0.000 0.945 146 K CB 0.087 32.535 32.500 -0.087 0.000 0.732 146 K HN 0.074 nan 8.250 nan 0.000 0.451 147 L N 0.786 121.886 121.223 -0.206 0.000 2.872 147 L HA 0.099 4.455 4.340 0.027 0.000 0.245 147 L C 1.176 178.049 176.870 0.004 0.000 1.211 147 L CA -0.166 54.524 54.840 -0.250 0.000 1.013 147 L CB 0.130 41.710 42.059 -0.799 0.000 1.326 147 L HN 0.106 nan 8.230 nan 0.000 0.525 148 T N 0.160 114.753 114.554 0.065 0.000 2.684 148 T HA -0.160 4.206 4.350 0.027 0.000 0.267 148 T C 0.715 175.502 174.700 0.146 0.000 1.036 148 T CA 1.883 64.073 62.100 0.151 0.000 1.148 148 T CB -0.179 68.750 68.868 0.102 0.000 0.863 148 T HN 0.521 nan 8.240 nan 0.000 0.436 149 D N 0.249 120.704 120.400 0.092 0.000 3.118 149 D HA 0.062 4.718 4.640 0.027 0.000 0.352 149 D C 0.045 176.380 176.300 0.059 0.000 1.498 149 D CA -0.606 53.442 54.000 0.081 0.000 0.759 149 D CB -1.048 39.791 40.800 0.065 0.000 1.251 149 D HN 0.327 nan 8.370 nan 0.000 0.504 150 N N 0.581 119.314 118.700 0.055 0.000 2.235 150 N HA 0.212 4.968 4.740 0.027 0.000 0.209 150 N C 1.446 176.982 175.510 0.043 0.000 1.122 150 N CA 0.282 53.353 53.050 0.036 0.000 0.845 150 N CB 0.276 38.772 38.487 0.014 0.000 1.004 150 N HN 0.374 nan 8.380 nan 0.000 0.499 151 G N -0.746 108.091 108.800 0.062 0.000 2.157 151 G HA2 -0.246 3.730 3.960 0.027 0.000 0.248 151 G HA3 -0.246 3.730 3.960 0.027 0.000 0.248 151 G C -0.264 174.679 174.900 0.073 0.000 0.979 151 G CA 0.496 45.632 45.100 0.060 0.000 0.650 151 G HN 0.436 nan 8.290 nan 0.000 0.529 152 T N 2.300 116.910 114.554 0.093 0.000 2.753 152 T HA 0.493 4.859 4.350 0.027 0.000 0.297 152 T C -0.004 174.834 174.700 0.229 0.000 0.981 152 T CA -0.446 61.724 62.100 0.118 0.000 0.956 152 T CB 1.470 70.380 68.868 0.070 0.000 0.936 152 T HN 0.246 nan 8.240 nan 0.000 0.463 153 E N 3.168 123.480 120.200 0.186 0.000 2.366 153 E HA 0.465 4.832 4.350 0.027 0.000 0.266 153 E C -0.341 176.430 176.600 0.284 0.000 1.051 153 E CA -0.165 56.352 56.400 0.195 0.000 0.884 153 E CB 0.876 30.629 29.700 0.087 0.000 1.006 153 E HN 0.673 nan 8.360 nan 0.000 0.417 154 F N -1.660 118.321 119.950 0.051 0.000 2.654 154 F HA 0.538 5.081 4.527 0.027 0.000 0.308 154 F C -0.830 175.007 175.800 0.063 0.000 1.108 154 F CA -1.040 56.989 58.000 0.049 0.000 0.957 154 F CB 1.187 40.194 39.000 0.012 0.000 1.309 154 F HN 0.243 nan 8.300 nan 0.000 0.446 155 S N 1.302 117.078 115.700 0.128 0.000 2.568 155 S HA 0.884 5.371 4.470 0.027 0.000 0.293 155 S C -1.590 173.114 174.600 0.173 0.000 1.089 155 S CA -0.749 57.471 58.200 0.033 0.000 0.945 155 S CB 1.809 64.993 63.200 -0.027 0.000 1.077 155 S HN 0.819 nan 8.310 nan 0.000 0.485 156 V N 2.325 122.322 119.914 0.138 0.000 2.448 156 V HA 0.564 4.701 4.120 0.027 0.000 0.295 156 V C -0.312 175.826 176.094 0.073 0.000 1.025 156 V CA -0.611 61.766 62.300 0.128 0.000 0.859 156 V CB 1.448 33.345 31.823 0.123 0.000 0.988 156 V HN 0.911 nan 8.190 nan 0.000 0.431 157 K N 3.168 123.608 120.400 0.067 0.000 2.316 157 K HA 0.807 5.143 4.320 0.027 0.000 0.251 157 K C -1.049 175.562 176.600 0.019 0.000 0.934 157 K CA -0.738 55.562 56.287 0.022 0.000 0.802 157 K CB 2.683 35.191 32.500 0.014 0.000 1.171 157 K HN 0.604 nan 8.250 nan 0.000 0.426 158 V N -1.170 118.727 119.914 -0.028 0.000 2.769 158 V HA 0.797 4.933 4.120 0.027 0.000 0.312 158 V C -0.484 175.463 176.094 -0.245 0.000 1.061 158 V CA -0.605 61.615 62.300 -0.134 0.000 0.931 158 V CB 1.624 33.376 31.823 -0.119 0.000 1.010 158 V HN 0.892 nan 8.190 nan 0.000 0.433 159 S N 3.591 119.065 115.700 -0.377 0.000 2.588 159 S HA 0.876 5.362 4.470 0.027 0.000 0.275 159 S C -1.315 172.994 174.600 -0.485 0.000 1.130 159 S CA -0.786 57.214 58.200 -0.332 0.000 0.855 159 S CB 1.916 65.017 63.200 -0.164 0.000 1.116 159 S HN 1.632 nan 8.310 nan 0.000 0.472 160 L N 2.025 123.064 121.223 -0.307 0.000 2.457 160 L HA 0.730 5.087 4.340 0.027 0.000 0.266 160 L C -1.742 175.106 176.870 -0.037 0.000 0.979 160 L CA -0.688 54.022 54.840 -0.216 0.000 0.857 160 L CB 1.297 43.247 42.059 -0.182 0.000 1.213 160 L HN 0.867 nan 8.230 nan 0.000 0.418 161 L N 4.428 125.659 121.223 0.013 0.000 2.333 161 L HA 0.671 5.027 4.340 0.027 0.000 0.280 161 L C -0.796 176.156 176.870 0.137 0.000 1.004 161 L CA 0.187 55.069 54.840 0.069 0.000 0.820 161 L CB 1.537 43.619 42.059 0.038 0.000 1.247 161 L HN 0.655 nan 8.230 nan 0.000 0.416 162 E N 5.612 125.941 120.200 0.216 0.000 2.227 162 E HA 0.542 4.908 4.350 0.027 0.000 0.268 162 E C -1.248 175.563 176.600 0.351 0.000 0.907 162 E CA -0.741 55.829 56.400 0.284 0.000 0.786 162 E CB 2.806 32.715 29.700 0.347 0.000 1.191 162 E HN 0.519 nan 8.360 nan 0.000 0.411 163 I N 2.197 122.963 120.570 0.327 0.000 2.447 163 I HA 0.306 4.492 4.170 0.027 0.000 0.287 163 I C -1.333 175.011 176.117 0.379 0.000 1.023 163 I CA -0.858 60.643 61.300 0.335 0.000 1.083 163 I CB 1.163 39.314 38.000 0.252 0.000 1.245 163 I HN 0.474 nan 8.210 nan 0.000 0.434 164 Y N 6.785 127.275 120.300 0.317 0.000 2.332 164 Y HA 0.311 4.881 4.550 0.034 0.000 0.325 164 Y C 0.526 176.574 175.900 0.245 0.000 1.054 164 Y CA -0.727 57.502 58.100 0.215 0.000 1.119 164 Y CB 1.171 39.754 38.460 0.205 0.000 1.168 164 Y HN 0.705 nan 8.280 nan 0.000 0.439 165 N N 4.752 123.208 118.700 -0.408 0.000 2.735 165 N HA -0.220 4.536 4.740 0.027 0.000 0.248 165 N C -0.547 174.964 175.510 0.002 0.000 1.083 165 N CA 1.362 54.278 53.050 -0.223 0.000 0.703 165 N CB -0.274 38.120 38.487 -0.156 0.000 1.005 165 N HN 0.968 nan 8.380 nan 0.000 0.550 166 E N -1.875 118.348 120.200 0.038 0.000 2.971 166 E HA -0.211 4.156 4.350 0.027 0.000 0.278 166 E C -0.503 176.117 176.600 0.034 0.000 1.009 166 E CA 1.379 57.803 56.400 0.039 0.000 0.862 166 E CB -1.244 28.463 29.700 0.010 0.000 1.436 166 E HN 0.720 nan 8.360 nan 0.000 0.434 167 E N -0.038 120.213 120.200 0.086 0.000 2.235 167 E HA 0.621 4.987 4.350 0.027 0.000 0.265 167 E C 0.460 176.959 176.600 -0.168 0.000 0.940 167 E CA -0.929 55.426 56.400 -0.075 0.000 0.819 167 E CB 1.677 31.308 29.700 -0.114 0.000 1.206 167 E HN -0.008 nan 8.360 nan 0.000 0.409 168 L N 1.812 122.791 121.223 -0.406 0.000 2.317 168 L HA 0.529 4.885 4.340 0.027 0.000 0.281 168 L C -0.834 175.655 176.870 -0.635 0.000 1.024 168 L CA -0.646 54.021 54.840 -0.289 0.000 0.810 168 L CB 0.473 42.440 42.059 -0.154 0.000 1.240 168 L HN 0.418 nan 8.230 nan 0.000 0.427 169 F N 0.403 120.414 119.950 0.102 0.000 2.577 169 F HA 0.365 4.907 4.527 0.024 0.000 0.318 169 F C -0.072 175.765 175.800 0.062 0.000 1.065 169 F CA -0.848 57.203 58.000 0.084 0.000 0.929 169 F CB 1.873 40.943 39.000 0.117 0.000 1.237 169 F HN 0.313 nan 8.300 nan 0.000 0.468 170 D N 2.442 122.961 120.400 0.199 0.000 2.414 170 D HA 0.257 4.913 4.640 0.027 0.000 0.232 170 D C 0.088 176.445 176.300 0.095 0.000 1.070 170 D CA -0.220 53.842 54.000 0.103 0.000 0.839 170 D CB 1.315 42.147 40.800 0.053 0.000 1.079 170 D HN 0.345 nan 8.370 nan 0.000 0.521 171 L N 3.880 125.148 121.223 0.076 0.000 2.612 171 L HA 0.156 4.512 4.340 0.027 0.000 0.230 171 L C 1.285 178.160 176.870 0.009 0.000 1.140 171 L CA 0.481 55.349 54.840 0.047 0.000 0.896 171 L CB -0.284 41.815 42.059 0.067 0.000 1.065 171 L HN 0.557 nan 8.230 nan 0.000 0.447 172 L N -1.201 120.017 121.223 -0.007 0.000 2.966 172 L HA 0.197 4.553 4.340 0.027 0.000 0.262 172 L C 0.713 177.573 176.870 -0.018 0.000 1.165 172 L CA -0.166 54.659 54.840 -0.025 0.000 0.978 172 L CB 0.399 42.421 42.059 -0.060 0.000 1.337 172 L HN 0.117 nan 8.230 nan 0.000 0.563 173 N N 2.715 121.412 118.700 -0.005 0.000 2.405 173 N HA 0.078 4.835 4.740 0.027 0.000 0.260 173 N C -1.663 173.845 175.510 -0.002 0.000 1.152 173 N CA -1.451 51.598 53.050 -0.002 0.000 0.948 173 N CB 1.348 39.839 38.487 0.007 0.000 1.111 173 N HN -0.027 nan 8.380 nan 0.000 0.485 174 P HA 0.009 nan 4.420 nan 0.000 0.240 174 P C 0.388 177.685 177.300 -0.005 0.000 1.190 174 P CA 0.582 63.678 63.100 -0.007 0.000 0.781 174 P CB 0.245 31.941 31.700 -0.007 0.000 0.931 175 S N -1.682 114.017 115.700 -0.001 0.000 2.602 175 S HA 0.256 4.742 4.470 0.027 0.000 0.240 175 S C 0.494 175.096 174.600 0.004 0.000 0.992 175 S CA -0.325 57.875 58.200 0.000 0.000 0.971 175 S CB -0.677 62.523 63.200 0.000 0.000 0.855 175 S HN 0.141 nan 8.310 nan 0.000 0.481 176 S N 1.534 117.239 115.700 0.007 0.000 2.536 176 S HA 0.511 4.997 4.470 0.027 0.000 0.298 176 S C -0.764 173.844 174.600 0.013 0.000 1.083 176 S CA -0.699 57.509 58.200 0.014 0.000 0.995 176 S CB 1.604 64.818 63.200 0.023 0.000 1.058 176 S HN 0.467 nan 8.310 nan 0.000 0.488 177 D N 1.627 122.036 120.400 0.015 0.000 2.312 177 D HA 0.131 4.787 4.640 0.027 0.000 0.248 177 D C 1.318 177.634 176.300 0.028 0.000 1.086 177 D CA -0.689 53.315 54.000 0.007 0.000 0.948 177 D CB 1.360 42.160 40.800 -0.001 0.000 1.162 177 D HN 0.369 nan 8.370 nan 0.000 0.446 178 V N 1.479 121.392 119.914 -0.003 0.000 3.078 178 V HA -0.157 3.979 4.120 0.027 0.000 0.265 178 V C 2.350 178.489 176.094 0.075 0.000 1.122 178 V CA 1.038 63.337 62.300 -0.001 0.000 1.141 178 V CB -0.839 30.895 31.823 -0.148 0.000 0.735 178 V HN 0.507 nan 8.190 nan 0.000 0.498 179 S N -0.548 115.191 115.700 0.065 0.000 2.481 179 S HA -0.028 4.458 4.470 0.027 0.000 0.231 179 S C 0.767 175.502 174.600 0.226 0.000 0.996 179 S CA 0.495 58.776 58.200 0.135 0.000 0.942 179 S CB -0.254 62.981 63.200 0.059 0.000 0.768 179 S HN 0.728 nan 8.310 nan 0.000 0.520 180 E N 2.575 122.881 120.200 0.176 0.000 2.152 180 E HA 0.147 4.513 4.350 0.027 0.000 0.285 180 E C -0.308 176.321 176.600 0.048 0.000 1.043 180 E CA -0.468 55.992 56.400 0.101 0.000 0.839 180 E CB 0.576 30.311 29.700 0.059 0.000 1.069 180 E HN 0.170 nan 8.360 nan 0.000 0.399 181 R N 3.357 123.821 120.500 -0.060 0.000 2.438 181 R HA 0.269 4.625 4.340 0.027 0.000 0.287 181 R C 0.163 176.365 176.300 -0.163 0.000 1.077 181 R CA -0.260 55.676 56.100 -0.274 0.000 1.034 181 R CB 0.191 30.326 30.300 -0.275 0.000 0.993 181 R HN 0.460 nan 8.270 nan 0.000 0.459 182 L N 2.396 123.505 121.223 -0.189 0.000 2.456 182 L HA 0.229 4.585 4.340 0.027 0.000 0.257 182 L C 1.044 177.853 176.870 -0.102 0.000 1.162 182 L CA -0.590 54.194 54.840 -0.092 0.000 0.808 182 L CB 0.421 42.443 42.059 -0.061 0.000 1.136 182 L HN 0.506 nan 8.230 nan 0.000 0.466 183 Q N 1.424 121.195 119.800 -0.049 0.000 2.301 183 Q HA 0.606 4.962 4.340 0.027 0.000 0.267 183 Q C -1.033 174.875 176.000 -0.153 0.000 1.035 183 Q CA -0.788 54.930 55.803 -0.142 0.000 0.856 183 Q CB 2.990 31.615 28.738 -0.188 0.000 1.337 183 Q HN 0.588 nan 8.270 nan 0.000 0.450 184 M N 2.054 121.440 119.600 -0.356 0.000 2.364 184 M HA 0.611 5.107 4.480 0.027 0.000 0.334 184 M C -1.987 174.003 176.300 -0.517 0.000 1.107 184 M CA -0.580 54.583 55.300 -0.228 0.000 0.988 184 M CB 1.282 33.786 32.600 -0.159 0.000 1.673 184 M HN 0.685 nan 8.290 nan 0.000 0.441 185 F N 1.180 121.124 119.950 -0.010 0.000 2.576 185 F HA 0.401 4.946 4.527 0.030 0.000 0.313 185 F C -0.216 175.580 175.800 -0.007 0.000 1.078 185 F CA -0.948 57.048 58.000 -0.007 0.000 0.921 185 F CB 1.291 40.286 39.000 -0.007 0.000 1.232 185 F HN 0.477 nan 8.300 nan 0.000 0.459 186 D N 1.287 121.781 120.400 0.158 0.000 2.571 186 D HA -0.046 4.610 4.640 0.027 0.000 0.231 186 D C -0.420 175.942 176.300 0.103 0.000 1.133 186 D CA 0.641 54.702 54.000 0.100 0.000 0.862 186 D CB 0.637 41.483 40.800 0.076 0.000 1.179 186 D HN 0.405 nan 8.370 nan 0.000 0.474 187 D N 2.267 122.702 120.400 0.060 0.000 2.359 187 D HA 0.177 4.833 4.640 0.027 0.000 0.230 187 D C -1.917 174.396 176.300 0.021 0.000 1.118 187 D CA -2.257 51.767 54.000 0.039 0.000 0.844 187 D CB 1.535 42.350 40.800 0.026 0.000 1.059 187 D HN -0.075 nan 8.370 nan 0.000 0.493 188 P HA -0.117 nan 4.420 nan 0.000 0.216 188 P C 0.618 177.920 177.300 0.004 0.000 1.150 188 P CA 1.077 64.183 63.100 0.009 0.000 0.837 188 P CB 0.029 31.730 31.700 0.001 0.000 0.786 189 R N -1.304 119.196 120.500 -0.000 0.000 2.346 189 R HA 0.148 4.504 4.340 0.027 0.000 0.208 189 R C -0.020 176.277 176.300 -0.004 0.000 1.052 189 R CA 0.336 56.434 56.100 -0.003 0.000 1.116 189 R CB -0.830 29.467 30.300 -0.005 0.000 1.003 189 R HN 0.088 nan 8.270 nan 0.000 0.482 190 N N -0.398 118.301 118.700 -0.002 0.000 2.578 190 N HA 0.093 4.850 4.740 0.027 0.000 0.282 190 N C 0.106 175.612 175.510 -0.007 0.000 1.119 190 N CA 0.089 53.135 53.050 -0.007 0.000 0.948 190 N CB 1.908 40.390 38.487 -0.008 0.000 1.546 190 N HN 0.120 nan 8.380 nan 0.000 0.525 191 K N 1.394 121.787 120.400 -0.011 0.000 2.026 191 K HA -0.138 4.198 4.320 0.027 0.000 0.208 191 K C 1.884 178.465 176.600 -0.032 0.000 1.048 191 K CA 2.222 58.501 56.287 -0.014 0.000 0.929 191 K CB -0.782 31.711 32.500 -0.012 0.000 0.713 191 K HN 0.610 nan 8.250 nan 0.000 0.439 192 R N 1.053 121.524 120.500 -0.048 0.000 2.320 192 R HA 0.384 4.741 4.340 0.027 0.000 0.211 192 R C 1.258 177.514 176.300 -0.073 0.000 0.931 192 R CA 0.589 56.637 56.100 -0.086 0.000 1.071 192 R CB -0.892 29.347 30.300 -0.101 0.000 1.025 192 R HN 0.776 nan 8.270 nan 0.000 0.495 193 G N -0.402 108.375 108.800 -0.038 0.000 2.432 193 G HA2 0.576 4.552 3.960 0.027 0.000 0.331 193 G HA3 0.576 4.552 3.960 0.027 0.000 0.331 193 G C -0.420 174.480 174.900 -0.001 0.000 1.170 193 G CA 0.231 45.319 45.100 -0.020 0.000 0.943 193 G HN 0.820 nan 8.290 nan 0.000 0.483 194 V N -1.051 118.869 119.914 0.010 0.000 3.001 194 V HA 0.752 4.888 4.120 0.027 0.000 0.314 194 V C -0.438 175.688 176.094 0.052 0.000 1.099 194 V CA -1.288 61.034 62.300 0.036 0.000 0.989 194 V CB 1.870 33.707 31.823 0.024 0.000 1.040 194 V HN 0.638 nan 8.190 nan 0.000 0.434 195 I N 3.393 124.022 120.570 0.098 0.000 2.354 195 I HA 0.427 4.613 4.170 0.027 0.000 0.292 195 I C -0.616 175.587 176.117 0.144 0.000 0.989 195 I CA -0.630 60.733 61.300 0.105 0.000 1.188 195 I CB 1.776 39.834 38.000 0.096 0.000 1.342 195 I HN 0.460 nan 8.210 nan 0.000 0.457 196 I N 6.575 127.198 120.570 0.089 0.000 2.281 196 I HA 0.178 4.364 4.170 0.027 0.000 0.293 196 I C 0.465 176.638 176.117 0.093 0.000 1.085 196 I CA -0.462 60.888 61.300 0.082 0.000 1.257 196 I CB 0.246 38.267 38.000 0.034 0.000 1.430 196 I HN 0.592 nan 8.210 nan 0.000 0.489 197 K N 4.832 125.331 120.400 0.165 0.000 2.436 197 K HA 0.236 4.572 4.320 0.027 0.000 0.282 197 K C 1.151 177.794 176.600 0.072 0.000 1.044 197 K CA 0.994 57.362 56.287 0.135 0.000 1.028 197 K CB 0.253 32.901 32.500 0.247 0.000 0.919 197 K HN 0.928 nan 8.250 nan 0.000 0.474 198 G N 3.207 112.031 108.800 0.039 0.000 2.175 198 G HA2 -0.253 3.723 3.960 0.027 0.000 0.244 198 G HA3 -0.253 3.723 3.960 0.027 0.000 0.244 198 G C -0.232 174.676 174.900 0.013 0.000 0.982 198 G CA 0.023 45.137 45.100 0.022 0.000 0.641 198 G HN 0.576 nan 8.290 nan 0.000 0.527 199 L N 2.526 123.756 121.223 0.012 0.000 2.500 199 L HA 0.428 4.784 4.340 0.027 0.000 0.272 199 L C 0.666 177.530 176.870 -0.011 0.000 1.149 199 L CA -0.442 54.399 54.840 0.001 0.000 0.897 199 L CB 0.205 42.264 42.059 -0.001 0.000 1.178 199 L HN 0.227 nan 8.230 nan 0.000 0.473 200 E N 5.115 125.305 120.200 -0.016 0.000 2.417 200 E HA 0.015 4.381 4.350 0.027 0.000 0.261 200 E C -0.547 176.026 176.600 -0.045 0.000 1.000 200 E CA 0.359 56.744 56.400 -0.025 0.000 0.919 200 E CB 0.412 30.097 29.700 -0.024 0.000 0.955 200 E HN 0.594 nan 8.360 nan 0.000 0.455 201 E N 3.064 123.240 120.200 -0.040 0.000 2.151 201 E HA 0.378 4.745 4.350 0.027 0.000 0.275 201 E C -0.181 176.391 176.600 -0.048 0.000 0.936 201 E CA -0.455 55.914 56.400 -0.051 0.000 0.777 201 E CB 1.489 31.167 29.700 -0.037 0.000 1.108 201 E HN 0.331 nan 8.360 nan 0.000 0.401 202 I N 2.532 123.067 120.570 -0.058 0.000 2.354 202 I HA 0.171 4.357 4.170 0.027 0.000 0.292 202 I C 0.098 176.176 176.117 -0.065 0.000 0.989 202 I CA -0.615 60.657 61.300 -0.047 0.000 1.188 202 I CB 1.733 39.711 38.000 -0.036 0.000 1.342 202 I HN 0.375 nan 8.210 nan 0.000 0.457 203 T N 5.885 120.369 114.554 -0.117 0.000 2.779 203 T HA 0.210 4.577 4.350 0.027 0.000 0.296 203 T C 0.147 174.667 174.700 -0.300 0.000 0.938 203 T CA -0.319 61.629 62.100 -0.253 0.000 1.119 203 T CB 0.808 69.433 68.868 -0.405 0.000 0.891 203 T HN 0.237 nan 8.240 nan 0.000 0.526 204 V N 5.084 124.929 119.914 -0.114 0.000 2.334 204 V HA 0.172 4.308 4.120 0.027 0.000 0.267 204 V C 0.617 176.755 176.094 0.073 0.000 1.040 204 V CA -0.454 61.873 62.300 0.044 0.000 0.866 204 V CB 0.324 32.313 31.823 0.277 0.000 1.019 204 V HN 0.935 nan 8.190 nan 0.000 0.468 205 H N 3.027 122.145 119.070 0.080 0.000 2.512 205 H HA 0.124 4.696 4.556 0.027 0.000 0.279 205 H C 0.824 176.108 175.328 -0.073 0.000 0.999 205 H CA 0.962 57.027 56.048 0.028 0.000 1.283 205 H CB 0.247 29.996 29.762 -0.021 0.000 1.421 205 H HN 0.852 nan 8.280 nan 0.000 0.554 206 N N -1.656 116.911 118.700 -0.222 0.000 3.227 206 N HA 0.016 4.772 4.740 0.027 0.000 0.241 206 N C 0.119 175.026 175.510 -1.004 0.000 1.480 206 N CA -0.790 51.793 53.050 -0.779 0.000 0.886 206 N CB 0.987 39.293 38.487 -0.302 0.000 1.406 206 N HN 0.004 nan 8.380 nan 0.000 0.514 207 K N -1.522 118.274 120.400 -1.006 0.000 2.280 207 K HA -0.045 4.291 4.320 0.027 0.000 0.202 207 K C -0.199 176.431 176.600 0.050 0.000 1.047 207 K CA 1.423 57.503 56.287 -0.345 0.000 0.942 207 K CB -0.201 32.242 32.500 -0.095 0.000 0.739 207 K HN 0.438 nan 8.250 nan 0.000 0.457 208 D N 1.249 121.637 120.400 -0.020 0.000 2.340 208 D HA -0.015 4.641 4.640 0.027 0.000 0.220 208 D C 0.752 177.092 176.300 0.067 0.000 1.039 208 D CA 0.541 54.601 54.000 0.099 0.000 0.866 208 D CB 0.408 41.243 40.800 0.059 0.000 0.913 208 D HN 0.471 nan 8.370 nan 0.000 0.523 209 E N -0.361 119.849 120.200 0.016 0.000 2.452 209 E HA 0.011 4.377 4.350 0.027 0.000 0.197 209 E C 1.991 178.594 176.600 0.004 0.000 1.022 209 E CA -0.094 56.323 56.400 0.029 0.000 0.890 209 E CB 0.799 30.535 29.700 0.060 0.000 0.918 209 E HN -0.006 nan 8.360 nan 0.000 0.496 210 V N 0.754 120.659 119.914 -0.015 0.000 2.261 210 V HA -0.300 3.836 4.120 0.027 0.000 0.246 210 V C 1.963 177.884 176.094 -0.289 0.000 1.047 210 V CA 1.924 64.157 62.300 -0.112 0.000 1.015 210 V CB -0.503 31.223 31.823 -0.162 0.000 0.642 210 V HN 0.371 nan 8.190 nan 0.000 0.446 211 Y N 0.326 120.258 120.300 -0.614 0.000 2.181 211 Y HA -0.296 4.271 4.550 0.027 0.000 0.288 211 Y C 2.807 178.517 175.900 -0.316 0.000 1.146 211 Y CA 2.264 59.936 58.100 -0.713 0.000 1.164 211 Y CB 0.000 37.899 38.460 -0.935 0.000 0.982 211 Y HN 0.273 nan 8.280 nan 0.000 0.515 212 Q N 0.206 119.900 119.800 -0.177 0.000 2.167 212 Q HA -0.164 4.192 4.340 0.027 0.000 0.202 212 Q C 2.039 177.952 176.000 -0.146 0.000 0.970 212 Q CA 1.870 57.589 55.803 -0.140 0.000 0.855 212 Q CB -0.187 28.532 28.738 -0.031 0.000 0.911 212 Q HN 0.646 nan 8.270 nan 0.000 0.438 213 I N 0.478 120.981 120.570 -0.111 0.000 2.179 213 I HA -0.319 3.867 4.170 0.027 0.000 0.242 213 I C 2.121 178.190 176.117 -0.080 0.000 1.088 213 I CA 0.997 62.261 61.300 -0.060 0.000 1.357 213 I CB -0.299 37.702 38.000 0.003 0.000 1.051 213 I HN 0.264 nan 8.210 nan 0.000 0.409 214 L N 0.321 121.450 121.223 -0.155 0.000 2.042 214 L HA -0.240 4.117 4.340 0.027 0.000 0.210 214 L C 2.503 179.231 176.870 -0.236 0.000 1.076 214 L CA 1.566 56.297 54.840 -0.182 0.000 0.749 214 L CB -0.843 41.027 42.059 -0.316 0.000 0.893 214 L HN 0.303 nan 8.230 nan 0.000 0.432 215 E N 0.475 120.462 120.200 -0.356 0.000 2.058 215 E HA -0.253 4.114 4.350 0.027 0.000 0.194 215 E C 2.230 178.748 176.600 -0.137 0.000 0.997 215 E CA 1.425 57.663 56.400 -0.271 0.000 0.801 215 E CB -0.056 29.477 29.700 -0.278 0.000 0.746 215 E HN 0.453 nan 8.360 nan 0.000 0.450 216 K N 0.069 120.406 120.400 -0.105 0.000 2.057 216 K HA -0.093 4.243 4.320 0.027 0.000 0.206 216 K C 2.243 178.816 176.600 -0.045 0.000 1.050 216 K CA 1.059 57.309 56.287 -0.062 0.000 0.935 216 K CB -0.315 32.157 32.500 -0.046 0.000 0.715 216 K HN 0.161 nan 8.250 nan 0.000 0.439 217 G N 1.334 110.115 108.800 -0.032 0.000 2.491 217 G HA2 -0.325 3.651 3.960 0.027 0.000 0.218 217 G HA3 -0.325 3.651 3.960 0.027 0.000 0.218 217 G C 1.645 176.538 174.900 -0.012 0.000 1.180 217 G CA 1.160 46.260 45.100 -0.001 0.000 0.774 217 G HN 0.370 nan 8.290 nan 0.000 0.562 218 A N 1.070 123.870 122.820 -0.033 0.000 1.908 218 A HA 0.198 4.534 4.320 0.027 0.000 0.218 218 A C 2.820 180.377 177.584 -0.044 0.000 1.181 218 A CA 2.503 54.520 52.037 -0.035 0.000 0.627 218 A CB -0.799 18.165 19.000 -0.059 0.000 0.818 218 A HN 0.893 nan 8.150 nan 0.000 0.445 219 A N -0.640 122.148 122.820 -0.053 0.000 1.930 219 A HA -0.113 4.223 4.320 0.027 0.000 0.217 219 A C 2.110 179.655 177.584 -0.066 0.000 1.175 219 A CA 1.626 53.630 52.037 -0.055 0.000 0.627 219 A CB -0.380 18.590 19.000 -0.050 0.000 0.815 219 A HN 0.470 nan 8.150 nan 0.000 0.443 220 K N -0.676 119.688 120.400 -0.061 0.000 2.209 220 K HA -0.083 4.253 4.320 0.027 0.000 0.204 220 K C 2.260 178.786 176.600 -0.123 0.000 1.048 220 K CA 0.826 57.068 56.287 -0.076 0.000 0.940 220 K CB -0.132 32.340 32.500 -0.046 0.000 0.729 220 K HN 0.375 nan 8.250 nan 0.000 0.451 221 R N -0.082 120.361 120.500 -0.096 0.000 2.057 221 R HA -0.054 4.302 4.340 0.027 0.000 0.229 221 R C 2.296 178.485 176.300 -0.185 0.000 1.136 221 R CA 1.473 57.497 56.100 -0.126 0.000 0.952 221 R CB -0.608 29.688 30.300 -0.007 0.000 0.848 221 R HN 0.164 nan 8.270 nan 0.000 0.430 222 T N 0.790 115.276 114.554 -0.114 0.000 2.653 222 T HA -0.199 4.168 4.350 0.027 0.000 0.268 222 T C 1.873 176.478 174.700 -0.160 0.000 1.035 222 T CA 2.281 64.316 62.100 -0.108 0.000 1.154 222 T CB -0.504 68.321 68.868 -0.071 0.000 0.862 222 T HN 0.349 nan 8.240 nan 0.000 0.441 223 T N 1.958 116.411 114.554 -0.169 0.000 2.684 223 T HA -0.094 4.272 4.350 0.027 0.000 0.267 223 T C 2.407 176.926 174.700 -0.300 0.000 1.036 223 T CA 1.338 63.325 62.100 -0.188 0.000 1.148 223 T CB -0.724 68.050 68.868 -0.157 0.000 0.863 223 T HN 0.487 nan 8.240 nan 0.000 0.436 224 A N 1.613 124.160 122.820 -0.456 0.000 1.883 224 A HA 0.039 4.375 4.320 0.027 0.000 0.217 224 A C 2.668 179.790 177.584 -0.770 0.000 1.186 224 A CA 2.081 53.629 52.037 -0.816 0.000 0.624 224 A CB -1.224 16.945 19.000 -1.386 0.000 0.822 224 A HN 0.539 nan 8.150 nan 0.000 0.444 225 A N -1.377 121.121 122.820 -0.536 0.000 2.019 225 A HA -0.069 4.267 4.320 0.027 0.000 0.219 225 A C 2.250 179.727 177.584 -0.179 0.000 1.164 225 A CA 2.238 54.124 52.037 -0.251 0.000 0.644 225 A CB -1.097 17.848 19.000 -0.092 0.000 0.805 225 A HN 0.452 nan 8.150 nan 0.000 0.449 226 T N 0.553 114.994 114.554 -0.189 0.000 2.777 226 T HA -0.067 4.300 4.350 0.027 0.000 0.266 226 T C 1.654 176.270 174.700 -0.139 0.000 1.040 226 T CA 1.732 63.752 62.100 -0.132 0.000 1.141 226 T CB -0.371 68.427 68.868 -0.117 0.000 0.868 226 T HN 0.509 nan 8.240 nan 0.000 0.444 227 L N -1.288 119.815 121.223 -0.200 0.000 2.341 227 L HA 0.405 4.761 4.340 0.027 0.000 0.214 227 L C 0.824 177.589 176.870 -0.176 0.000 1.115 227 L CA 0.693 55.431 54.840 -0.171 0.000 0.820 227 L CB -0.641 41.312 42.059 -0.176 0.000 0.944 227 L HN 0.103 nan 8.230 nan 0.000 0.452 228 M N 0.735 120.179 119.600 -0.259 0.000 2.321 228 M HA 0.367 4.864 4.480 0.027 0.000 0.315 228 M C -0.813 175.427 176.300 -0.100 0.000 1.052 228 M CA -0.621 54.523 55.300 -0.260 0.000 0.936 228 M CB 1.686 33.885 32.600 -0.669 0.000 1.639 228 M HN -0.056 nan 8.290 nan 0.000 0.433 229 N N 2.035 120.768 118.700 0.054 0.000 2.458 229 N HA 0.186 4.942 4.740 0.027 0.000 0.258 229 N C 0.519 176.127 175.510 0.164 0.000 1.219 229 N CA 0.570 53.682 53.050 0.105 0.000 0.902 229 N CB 0.587 39.150 38.487 0.126 0.000 1.076 229 N HN 0.925 nan 8.380 nan 0.000 0.455 230 A N 1.316 124.199 122.820 0.104 0.000 2.624 230 A HA -0.300 4.036 4.320 0.027 0.000 0.302 230 A C 1.279 178.950 177.584 0.145 0.000 1.504 230 A CA 1.201 53.297 52.037 0.099 0.000 0.804 230 A CB -2.419 16.626 19.000 0.075 0.000 1.020 230 A HN 0.831 nan 8.150 nan 0.000 0.444 231 Y N 1.411 121.702 120.300 -0.016 0.000 2.069 231 Y HA -0.333 4.236 4.550 0.031 0.000 0.278 231 Y C 2.655 178.557 175.900 0.002 0.000 1.175 231 Y CA 3.289 61.341 58.100 -0.080 0.000 1.134 231 Y CB -0.322 37.966 38.460 -0.286 0.000 0.965 231 Y HN 0.908 nan 8.280 nan 0.000 0.498 232 S N -1.410 114.327 115.700 0.061 0.000 2.474 232 S HA -0.141 4.345 4.470 0.027 0.000 0.235 232 S C 1.872 176.424 174.600 -0.080 0.000 0.997 232 S CA 1.013 59.209 58.200 -0.008 0.000 0.949 232 S CB -0.727 62.511 63.200 0.063 0.000 0.766 232 S HN 0.559 nan 8.310 nan 0.000 0.517 233 S N 0.492 116.153 115.700 -0.066 0.000 2.502 233 S HA 0.304 4.790 4.470 0.027 0.000 0.215 233 S C 1.651 176.169 174.600 -0.136 0.000 1.009 233 S CA -0.577 57.571 58.200 -0.086 0.000 0.908 233 S CB -0.098 63.072 63.200 -0.050 0.000 0.801 233 S HN 0.496 nan 8.310 nan 0.000 0.505 234 R N 1.599 122.023 120.500 -0.127 0.000 2.335 234 R HA 0.279 4.635 4.340 0.027 0.000 0.210 234 R C 0.253 176.389 176.300 -0.274 0.000 0.892 234 R CA 0.460 56.460 56.100 -0.167 0.000 1.048 234 R CB 0.664 30.922 30.300 -0.070 0.000 1.067 234 R HN 0.551 nan 8.270 nan 0.000 0.524 235 S N 0.131 115.647 115.700 -0.306 0.000 2.646 235 S HA 0.296 4.782 4.470 0.027 0.000 0.276 235 S C -0.317 174.064 174.600 -0.366 0.000 1.222 235 S CA -0.728 57.278 58.200 -0.323 0.000 1.014 235 S CB 1.196 64.004 63.200 -0.653 0.000 0.991 235 S HN 0.120 nan 8.310 nan 0.000 0.533 236 H N 0.903 119.967 119.070 -0.011 0.000 2.469 236 H HA 0.586 5.155 4.556 0.022 0.000 0.342 236 H C -0.333 175.035 175.328 0.068 0.000 1.115 236 H CA -0.550 55.522 56.048 0.041 0.000 1.204 236 H CB 1.764 31.574 29.762 0.079 0.000 1.492 236 H HN 0.832 nan 8.280 nan 0.000 0.499 237 S N 1.498 117.310 115.700 0.188 0.000 2.500 237 S HA 0.510 4.996 4.470 0.027 0.000 0.301 237 S C -0.536 174.162 174.600 0.163 0.000 1.092 237 S CA -0.827 57.474 58.200 0.169 0.000 1.030 237 S CB 1.779 65.069 63.200 0.149 0.000 1.031 237 S HN 0.279 nan 8.310 nan 0.000 0.483 238 V N 3.779 123.778 119.914 0.141 0.000 2.325 238 V HA 0.426 4.562 4.120 0.027 0.000 0.280 238 V C -1.122 175.040 176.094 0.112 0.000 1.016 238 V CA -0.540 61.824 62.300 0.106 0.000 0.818 238 V CB 0.412 32.274 31.823 0.065 0.000 1.019 238 V HN 0.900 nan 8.190 nan 0.000 0.434 239 F N 3.929 123.887 119.950 0.013 0.000 2.404 239 F HA 0.583 5.126 4.527 0.026 0.000 0.358 239 F C 0.650 176.448 175.800 -0.002 0.000 1.120 239 F CA 0.159 58.166 58.000 0.010 0.000 1.144 239 F CB 1.114 40.119 39.000 0.009 0.000 1.133 239 F HN 0.422 nan 8.300 nan 0.000 0.495 240 S N 4.398 120.071 115.700 -0.045 0.000 2.509 240 S HA 0.739 5.225 4.470 0.027 0.000 0.297 240 S C -0.954 173.673 174.600 0.046 0.000 1.118 240 S CA -0.726 57.490 58.200 0.026 0.000 1.074 240 S CB 1.809 64.987 63.200 -0.037 0.000 1.038 240 S HN 0.380 nan 8.310 nan 0.000 0.498 241 V N 2.763 122.746 119.914 0.115 0.000 2.483 241 V HA 0.493 4.629 4.120 0.027 0.000 0.297 241 V C -0.287 175.844 176.094 0.062 0.000 1.027 241 V CA -0.652 61.718 62.300 0.117 0.000 0.855 241 V CB 1.740 33.657 31.823 0.157 0.000 0.995 241 V HN 0.885 nan 8.190 nan 0.000 0.424 242 T N 6.268 120.857 114.554 0.059 0.000 2.770 242 T HA 0.673 5.039 4.350 0.027 0.000 0.283 242 T C -0.291 174.463 174.700 0.090 0.000 0.988 242 T CA -0.133 62.001 62.100 0.058 0.000 0.957 242 T CB 0.948 69.867 68.868 0.084 0.000 0.930 242 T HN 0.440 nan 8.240 nan 0.000 0.443 243 I N 3.628 124.226 120.570 0.046 0.000 2.355 243 I HA 0.292 4.479 4.170 0.027 0.000 0.288 243 I C 0.195 176.347 176.117 0.059 0.000 0.999 243 I CA -0.788 60.558 61.300 0.077 0.000 1.163 243 I CB 0.947 38.953 38.000 0.009 0.000 1.316 243 I HN 0.504 nan 8.210 nan 0.000 0.454 244 H N 7.586 126.696 119.070 0.065 0.000 2.552 244 H HA 0.535 5.107 4.556 0.027 0.000 0.311 244 H C -0.680 174.702 175.328 0.090 0.000 1.071 244 H CA -0.327 55.753 56.048 0.054 0.000 1.307 244 H CB 1.660 31.445 29.762 0.039 0.000 1.416 244 H HN 0.420 nan 8.280 nan 0.000 0.464 245 M N 2.184 121.864 119.600 0.132 0.000 2.465 245 M HA 0.215 4.711 4.480 0.027 0.000 0.316 245 M C -0.439 175.920 176.300 0.098 0.000 1.121 245 M CA -0.734 54.643 55.300 0.129 0.000 0.934 245 M CB 2.636 35.276 32.600 0.067 0.000 1.692 245 M HN 0.261 nan 8.290 nan 0.000 0.444 246 K N 2.576 123.041 120.400 0.108 0.000 2.541 246 K HA 0.506 4.842 4.320 0.027 0.000 0.250 246 K C -1.609 175.032 176.600 0.068 0.000 0.950 246 K CA -0.577 55.755 56.287 0.075 0.000 0.805 246 K CB 1.727 34.270 32.500 0.071 0.000 1.166 246 K HN 0.852 nan 8.250 nan 0.000 0.430 247 E N 1.265 121.493 120.200 0.047 0.000 2.222 247 E HA 0.457 4.823 4.350 0.027 0.000 0.272 247 E C -0.700 175.920 176.600 0.032 0.000 0.982 247 E CA -0.867 55.557 56.400 0.040 0.000 0.842 247 E CB 2.110 31.828 29.700 0.029 0.000 1.144 247 E HN 0.674 nan 8.360 nan 0.000 0.397 248 T N 1.651 116.223 114.554 0.030 0.000 2.791 248 T HA 0.261 4.627 4.350 0.027 0.000 0.288 248 T C 0.047 174.759 174.700 0.020 0.000 0.999 248 T CA -0.899 61.216 62.100 0.024 0.000 0.952 248 T CB 0.980 69.862 68.868 0.024 0.000 0.938 248 T HN 0.596 nan 8.240 nan 0.000 0.444 249 T N 0.627 115.190 114.554 0.016 0.000 2.726 249 T HA 0.303 4.669 4.350 0.027 0.000 0.294 249 T C 1.526 176.233 174.700 0.013 0.000 1.013 249 T CA -0.764 61.344 62.100 0.013 0.000 0.996 249 T CB 0.404 69.278 68.868 0.010 0.000 1.016 249 T HN 0.523 nan 8.240 nan 0.000 0.529 250 I N -0.271 120.306 120.570 0.011 0.000 2.567 250 I HA -0.102 4.084 4.170 0.027 0.000 0.257 250 I C 0.837 176.960 176.117 0.009 0.000 1.184 250 I CA 1.466 62.772 61.300 0.011 0.000 1.451 250 I CB -0.082 37.924 38.000 0.010 0.000 1.089 250 I HN 0.549 nan 8.210 nan 0.000 0.441 251 D N 0.616 121.022 120.400 0.009 0.000 2.368 251 D HA 0.210 4.867 4.640 0.027 0.000 0.218 251 D C 1.416 177.721 176.300 0.008 0.000 1.112 251 D CA 0.865 54.870 54.000 0.008 0.000 0.834 251 D CB 0.583 41.387 40.800 0.006 0.000 0.953 251 D HN 0.478 nan 8.370 nan 0.000 0.505 252 G N 0.869 109.675 108.800 0.010 0.000 2.179 252 G HA2 -0.249 3.728 3.960 0.027 0.000 0.260 252 G HA3 -0.249 3.728 3.960 0.027 0.000 0.260 252 G C 0.211 175.118 174.900 0.010 0.000 0.977 252 G CA -0.161 44.946 45.100 0.010 0.000 0.641 252 G HN 0.200 nan 8.290 nan 0.000 0.533 253 E N 0.854 121.060 120.200 0.010 0.000 2.349 253 E HA 0.453 4.819 4.350 0.027 0.000 0.265 253 E C 0.300 176.907 176.600 0.012 0.000 1.064 253 E CA -0.227 56.178 56.400 0.009 0.000 0.886 253 E CB 0.916 30.620 29.700 0.007 0.000 1.036 253 E HN 0.580 nan 8.360 nan 0.000 0.413 254 E N 1.555 121.762 120.200 0.012 0.000 2.175 254 E HA 0.366 4.732 4.350 0.027 0.000 0.278 254 E C -0.565 176.043 176.600 0.014 0.000 0.969 254 E CA -0.464 55.946 56.400 0.016 0.000 0.796 254 E CB 1.147 30.858 29.700 0.018 0.000 1.104 254 E HN 0.215 nan 8.360 nan 0.000 0.395 255 L N 3.073 124.306 121.223 0.016 0.000 2.313 255 L HA 0.486 4.842 4.340 0.027 0.000 0.283 255 L C -0.570 176.309 176.870 0.014 0.000 1.013 255 L CA -1.034 53.812 54.840 0.009 0.000 0.816 255 L CB 1.567 43.630 42.059 0.006 0.000 1.236 255 L HN 0.206 nan 8.230 nan 0.000 0.419 256 V N 3.575 123.493 119.914 0.006 0.000 2.435 256 V HA 0.440 4.577 4.120 0.027 0.000 0.290 256 V C -0.085 175.999 176.094 -0.016 0.000 1.030 256 V CA -0.630 61.675 62.300 0.009 0.000 0.881 256 V CB 1.813 33.644 31.823 0.014 0.000 0.983 256 V HN 0.700 nan 8.190 nan 0.000 0.445 257 K N 5.289 125.678 120.400 -0.019 0.000 2.375 257 K HA 0.748 5.084 4.320 0.027 0.000 0.249 257 K C -1.415 175.131 176.600 -0.089 0.000 0.942 257 K CA -0.692 55.562 56.287 -0.055 0.000 0.806 257 K CB 2.867 35.342 32.500 -0.042 0.000 1.227 257 K HN 0.468 nan 8.250 nan 0.000 0.430 258 I N 1.159 121.645 120.570 -0.139 0.000 2.447 258 I HA 0.370 4.557 4.170 0.027 0.000 0.287 258 I C -0.173 175.856 176.117 -0.147 0.000 1.023 258 I CA -0.718 60.445 61.300 -0.228 0.000 1.083 258 I CB 2.213 40.005 38.000 -0.348 0.000 1.245 258 I HN 0.688 nan 8.210 nan 0.000 0.434 259 G N 5.047 113.782 108.800 -0.109 0.000 2.513 259 G HA2 0.547 4.523 3.960 0.027 0.000 0.317 259 G HA3 0.547 4.523 3.960 0.027 0.000 0.317 259 G C -1.348 173.528 174.900 -0.040 0.000 1.277 259 G CA -0.514 44.555 45.100 -0.052 0.000 0.955 259 G HN 0.461 nan 8.290 nan 0.000 0.484 260 K N 1.455 121.843 120.400 -0.020 0.000 2.270 260 K HA 0.595 4.931 4.320 0.027 0.000 0.255 260 K C -1.692 174.912 176.600 0.007 0.000 0.936 260 K CA -0.848 55.435 56.287 -0.007 0.000 0.809 260 K CB 2.143 34.635 32.500 -0.015 0.000 1.131 260 K HN 0.337 nan 8.250 nan 0.000 0.427 261 L N 3.687 124.920 121.223 0.018 0.000 2.376 261 L HA 0.429 4.785 4.340 0.027 0.000 0.275 261 L C -1.565 175.320 176.870 0.025 0.000 0.987 261 L CA -0.184 54.667 54.840 0.018 0.000 0.828 261 L CB 1.477 43.554 42.059 0.030 0.000 1.249 261 L HN 0.581 nan 8.230 nan 0.000 0.409 262 N N 5.543 124.232 118.700 -0.018 0.000 2.419 262 N HA 0.633 5.389 4.740 0.027 0.000 0.277 262 N C -1.362 174.110 175.510 -0.063 0.000 1.006 262 N CA -0.465 52.565 53.050 -0.033 0.000 0.923 262 N CB 1.514 39.943 38.487 -0.097 0.000 1.140 262 N HN 0.494 nan 8.380 nan 0.000 0.488 263 L N 2.711 123.943 121.223 0.016 0.000 2.318 263 L HA 0.510 4.866 4.340 0.027 0.000 0.277 263 L C -0.981 175.902 176.870 0.022 0.000 1.008 263 L CA -0.932 53.911 54.840 0.004 0.000 0.846 263 L CB 1.161 43.245 42.059 0.043 0.000 1.220 263 L HN 0.239 nan 8.230 nan 0.000 0.423 264 V N 1.362 121.251 119.914 -0.042 0.000 2.409 264 V HA 0.290 4.426 4.120 0.027 0.000 0.291 264 V C -0.481 175.685 176.094 0.121 0.000 1.020 264 V CA -0.538 61.777 62.300 0.025 0.000 0.848 264 V CB 1.961 33.726 31.823 -0.096 0.000 0.990 264 V HN 0.567 nan 8.190 nan 0.000 0.430 265 D N 5.181 125.661 120.400 0.134 0.000 2.443 265 D HA 0.393 5.049 4.640 0.027 0.000 0.221 265 D C -0.182 176.200 176.300 0.137 0.000 1.097 265 D CA -0.158 53.913 54.000 0.118 0.000 0.865 265 D CB 0.859 41.705 40.800 0.076 0.000 1.034 265 D HN 0.395 nan 8.370 nan 0.000 0.511 266 L N 1.919 123.246 121.223 0.172 0.000 2.453 266 L HA 0.418 4.774 4.340 0.027 0.000 0.261 266 L C 1.215 178.045 176.870 -0.066 0.000 1.179 266 L CA -0.942 54.022 54.840 0.207 0.000 0.813 266 L CB 0.702 42.919 42.059 0.265 0.000 1.110 266 L HN 0.381 nan 8.230 nan 0.000 0.466 267 A N 1.377 123.991 122.820 -0.343 0.000 2.586 267 A HA 0.280 4.616 4.320 0.027 0.000 0.231 267 A C 0.739 178.162 177.584 -0.269 0.000 1.055 267 A CA 0.244 52.031 52.037 -0.417 0.000 0.756 267 A CB -0.295 18.319 19.000 -0.644 0.000 0.988 267 A HN 0.838 nan 8.150 nan 0.000 0.509 268 G N 0.616 109.276 108.800 -0.235 0.000 2.353 268 G HA2 0.329 4.305 3.960 0.027 0.000 0.239 268 G HA3 0.329 4.305 3.960 0.027 0.000 0.239 268 G C 1.064 175.800 174.900 -0.274 0.000 1.295 268 G CA 0.337 45.294 45.100 -0.239 0.000 0.884 268 G HN 1.515 nan 8.290 nan 0.000 0.537 269 S N 0.940 116.401 115.700 -0.398 0.000 2.561 269 S HA -0.038 4.448 4.470 0.027 0.000 0.225 269 S C 1.041 175.523 174.600 -0.197 0.000 0.977 269 S CA 0.505 58.466 58.200 -0.398 0.000 0.926 269 S CB -0.213 62.565 63.200 -0.703 0.000 0.769 269 S HN 0.810 nan 8.310 nan 0.000 0.533 270 E N 2.524 122.631 120.200 -0.154 0.000 2.436 270 E HA 0.106 4.473 4.350 0.027 0.000 0.262 270 E C -0.179 176.387 176.600 -0.056 0.000 1.063 270 E CA -0.343 56.004 56.400 -0.089 0.000 0.944 270 E CB -0.066 29.590 29.700 -0.074 0.000 0.950 270 E HN 0.310 nan 8.360 nan 0.000 0.444 288 I N 2.535 123.088 120.570 -0.029 0.000 2.304 288 I HA 0.265 4.451 4.170 0.027 0.000 0.291 288 I C -0.684 175.413 176.117 -0.033 0.000 1.018 288 I CA -0.155 61.131 61.300 -0.023 0.000 1.260 288 I CB 0.434 38.425 38.000 -0.014 0.000 1.390 288 I HN 0.278 nan 8.210 nan 0.000 0.475 289 N N 5.277 123.966 118.700 -0.017 0.000 2.645 289 N HA 0.056 4.813 4.740 0.027 0.000 0.233 289 N C 0.963 176.497 175.510 0.040 0.000 1.058 289 N CA -0.293 52.760 53.050 0.006 0.000 0.942 289 N CB 0.657 39.157 38.487 0.022 0.000 1.210 289 N HN 0.509 nan 8.380 nan 0.000 0.512 290 Q N 1.243 121.058 119.800 0.025 0.000 2.096 290 Q HA -0.104 4.252 4.340 0.027 0.000 0.204 290 Q C 1.305 177.323 176.000 0.030 0.000 0.982 290 Q CA 1.780 57.597 55.803 0.023 0.000 0.850 290 Q CB -0.100 28.644 28.738 0.011 0.000 0.901 290 Q HN 0.514 nan 8.270 nan 0.000 0.422 291 S N -0.304 115.418 115.700 0.037 0.000 2.368 291 S HA -0.084 4.402 4.470 0.027 0.000 0.224 291 S C 1.604 176.198 174.600 -0.011 0.000 1.029 291 S CA 0.974 59.153 58.200 -0.036 0.000 0.988 291 S CB -0.404 62.688 63.200 -0.180 0.000 0.838 291 S HN 0.402 nan 8.310 nan 0.000 0.462 292 L N 1.915 123.220 121.223 0.136 0.000 2.012 292 L HA -0.019 4.337 4.340 0.027 0.000 0.210 292 L C 1.984 178.924 176.870 0.116 0.000 1.073 292 L CA 1.609 56.551 54.840 0.169 0.000 0.748 292 L CB -0.687 41.484 42.059 0.187 0.000 0.891 292 L HN 0.295 nan 8.230 nan 0.000 0.431 293 L N -1.441 119.831 121.223 0.082 0.000 2.042 293 L HA -0.238 4.118 4.340 0.027 0.000 0.210 293 L C 2.276 179.179 176.870 0.055 0.000 1.076 293 L CA 1.808 56.689 54.840 0.069 0.000 0.749 293 L CB -0.966 41.119 42.059 0.044 0.000 0.893 293 L HN 0.288 nan 8.230 nan 0.000 0.432 294 T N -0.044 114.532 114.554 0.036 0.000 2.857 294 T HA -0.150 4.217 4.350 0.027 0.000 0.266 294 T C 1.810 176.514 174.700 0.007 0.000 1.048 294 T CA 1.012 63.119 62.100 0.012 0.000 1.139 294 T CB -0.203 68.669 68.868 0.006 0.000 0.874 294 T HN 0.135 nan 8.240 nan 0.000 0.455 295 L N 1.786 123.028 121.223 0.031 0.000 1.989 295 L HA 0.016 4.372 4.340 0.027 0.000 0.211 295 L C 2.584 179.473 176.870 0.033 0.000 1.071 295 L CA 2.218 57.075 54.840 0.028 0.000 0.749 295 L CB -1.188 40.901 42.059 0.050 0.000 0.890 295 L HN 0.282 nan 8.230 nan 0.000 0.431 296 G N -1.097 107.781 108.800 0.129 0.000 2.450 296 G HA2 -0.270 3.706 3.960 0.027 0.000 0.220 296 G HA3 -0.270 3.706 3.960 0.027 0.000 0.220 296 G C 1.752 176.623 174.900 -0.049 0.000 1.130 296 G CA 0.891 46.045 45.100 0.091 0.000 0.760 296 G HN 0.430 nan 8.290 nan 0.000 0.557 297 R N -0.525 119.957 120.500 -0.029 0.000 2.119 297 R HA 0.098 4.454 4.340 0.027 0.000 0.222 297 R C 2.601 178.827 176.300 -0.123 0.000 1.088 297 R CA 0.566 56.627 56.100 -0.064 0.000 0.984 297 R CB -0.252 30.025 30.300 -0.039 0.000 0.884 297 R HN 0.279 nan 8.270 nan 0.000 0.447 298 V N 1.150 120.980 119.914 -0.140 0.000 2.407 298 V HA -0.221 3.915 4.120 0.027 0.000 0.248 298 V C 2.102 178.077 176.094 -0.198 0.000 1.055 298 V CA 1.639 63.807 62.300 -0.220 0.000 1.049 298 V CB -0.275 31.433 31.823 -0.191 0.000 0.662 298 V HN 0.275 nan 8.190 nan 0.000 0.455 299 I N -0.408 120.052 120.570 -0.184 0.000 2.286 299 I HA -0.192 3.994 4.170 0.027 0.000 0.245 299 I C 2.521 178.519 176.117 -0.199 0.000 1.104 299 I CA 1.599 62.769 61.300 -0.216 0.000 1.397 299 I CB -0.539 37.261 38.000 -0.332 0.000 1.072 299 I HN 0.285 nan 8.210 nan 0.000 0.417 300 T N 0.829 115.271 114.554 -0.186 0.000 2.708 300 T HA -0.179 4.187 4.350 0.027 0.000 0.266 300 T C 2.053 176.680 174.700 -0.122 0.000 1.037 300 T CA 1.554 63.568 62.100 -0.144 0.000 1.146 300 T CB -0.311 68.490 68.868 -0.110 0.000 0.865 300 T HN 0.468 nan 8.240 nan 0.000 0.435 301 A N 0.984 123.722 122.820 -0.137 0.000 1.902 301 A HA 0.018 4.354 4.320 0.027 0.000 0.217 301 A C 2.300 179.809 177.584 -0.126 0.000 1.181 301 A CA 1.195 53.152 52.037 -0.133 0.000 0.623 301 A CB -0.786 18.104 19.000 -0.183 0.000 0.818 301 A HN 0.470 nan 8.150 nan 0.000 0.443 302 L N -0.136 121.004 121.223 -0.138 0.000 2.005 302 L HA -0.152 4.204 4.340 0.027 0.000 0.207 302 L C 2.734 179.555 176.870 -0.082 0.000 1.072 302 L CA 1.537 56.317 54.840 -0.101 0.000 0.744 302 L CB -0.704 41.304 42.059 -0.086 0.000 0.895 302 L HN 0.441 nan 8.230 nan 0.000 0.433 303 V N -2.519 117.337 119.914 -0.097 0.000 2.490 303 V HA -0.213 3.923 4.120 0.027 0.000 0.250 303 V C 1.794 177.847 176.094 -0.068 0.000 1.061 303 V CA 1.698 63.946 62.300 -0.086 0.000 1.064 303 V CB -0.617 31.142 31.823 -0.106 0.000 0.670 303 V HN 0.463 nan 8.190 nan 0.000 0.461 304 E N -0.367 119.793 120.200 -0.068 0.000 2.502 304 E HA 0.171 4.538 4.350 0.027 0.000 0.194 304 E C 0.861 177.436 176.600 -0.042 0.000 1.062 304 E CA 0.043 56.412 56.400 -0.051 0.000 0.867 304 E CB 0.029 29.699 29.700 -0.049 0.000 0.888 304 E HN 0.603 nan 8.360 nan 0.000 0.510 305 R N 0.231 120.703 120.500 -0.046 0.000 3.878 305 R HA -0.147 4.209 4.340 0.027 0.000 0.330 305 R C 0.057 176.340 176.300 -0.029 0.000 1.186 305 R CA 0.991 57.071 56.100 -0.034 0.000 0.885 305 R CB -2.702 27.583 30.300 -0.025 0.000 1.377 305 R HN 0.242 nan 8.270 nan 0.000 0.523 306 T N -2.323 112.209 114.554 -0.036 0.000 2.913 306 T HA 0.385 4.752 4.350 0.027 0.000 0.297 306 T C -1.079 173.610 174.700 -0.018 0.000 1.029 306 T CA -1.453 60.634 62.100 -0.022 0.000 1.104 306 T CB 1.284 70.140 68.868 -0.020 0.000 0.964 306 T HN -0.133 nan 8.240 nan 0.000 0.532 307 P HA 0.076 nan 4.420 nan 0.000 0.227 307 P C 0.093 177.419 177.300 0.042 0.000 1.161 307 P CA 0.597 63.711 63.100 0.023 0.000 0.788 307 P CB -0.140 31.582 31.700 0.036 0.000 0.822 308 H N 0.589 119.639 119.070 -0.034 0.000 2.723 308 H HA 0.351 4.920 4.556 0.022 0.000 0.294 308 H C -0.863 174.405 175.328 -0.100 0.000 1.079 308 H CA -0.498 55.523 56.048 -0.044 0.000 1.411 308 H CB 0.105 29.846 29.762 -0.035 0.000 1.439 308 H HN -0.308 nan 8.280 nan 0.000 0.474 309 V N 8.853 128.342 119.914 -0.709 0.000 2.384 309 V HA 0.253 4.389 4.120 0.027 0.000 0.287 309 V C -1.819 173.709 176.094 -0.944 0.000 1.020 309 V CA -1.585 60.263 62.300 -0.753 0.000 0.850 309 V CB 1.707 33.044 31.823 -0.809 0.000 0.987 309 V HN 0.850 nan 8.190 nan 0.000 0.436 310 P HA 0.124 nan 4.420 nan 0.000 0.235 310 P C 0.500 177.692 177.300 -0.180 0.000 1.725 310 P CA -0.206 62.702 63.100 -0.320 0.000 0.894 310 P CB -0.183 31.452 31.700 -0.109 0.000 1.704 311 Y N 0.909 121.147 120.300 -0.105 0.000 2.173 311 Y HA -0.211 4.360 4.550 0.035 0.000 0.282 311 Y C 2.385 178.273 175.900 -0.020 0.000 1.192 311 Y CA 1.514 59.584 58.100 -0.050 0.000 1.176 311 Y CB -1.048 37.386 38.460 -0.043 0.000 0.969 311 Y HN 0.088 nan 8.280 nan 0.000 0.519 312 R N 0.233 120.828 120.500 0.159 0.000 2.299 312 R HA -0.041 4.316 4.340 0.027 0.000 0.197 312 R C 1.349 177.690 176.300 0.068 0.000 0.971 312 R CA 0.495 56.659 56.100 0.107 0.000 1.030 312 R CB -0.160 30.204 30.300 0.108 0.000 0.932 312 R HN 0.516 nan 8.270 nan 0.000 0.477 313 E N 0.716 120.952 120.200 0.060 0.000 2.511 313 E HA -0.040 4.326 4.350 0.027 0.000 0.196 313 E C 0.069 176.683 176.600 0.025 0.000 1.066 313 E CA 0.367 56.791 56.400 0.038 0.000 0.871 313 E CB 0.292 30.012 29.700 0.033 0.000 0.863 313 E HN 0.159 nan 8.360 nan 0.000 0.520 314 S N -1.203 114.513 115.700 0.027 0.000 2.547 314 S HA 0.249 4.735 4.470 0.027 0.000 0.270 314 S C 0.292 174.897 174.600 0.009 0.000 1.150 314 S CA -1.015 57.191 58.200 0.011 0.000 0.850 314 S CB 1.833 65.032 63.200 -0.001 0.000 1.118 314 S HN -0.127 nan 8.310 nan 0.000 0.461 315 K N 0.323 120.720 120.400 -0.006 0.000 2.057 315 K HA -0.068 4.269 4.320 0.027 0.000 0.207 315 K C 1.846 178.441 176.600 -0.008 0.000 1.049 315 K CA 1.387 57.668 56.287 -0.009 0.000 0.931 315 K CB -0.570 31.922 32.500 -0.014 0.000 0.714 315 K HN 0.508 nan 8.250 nan 0.000 0.440 316 L N 1.779 122.977 121.223 -0.041 0.000 2.012 316 L HA -0.195 4.162 4.340 0.027 0.000 0.210 316 L C 2.331 179.217 176.870 0.026 0.000 1.073 316 L CA 2.264 57.073 54.840 -0.052 0.000 0.748 316 L CB -0.899 41.029 42.059 -0.218 0.000 0.891 316 L HN 0.319 nan 8.230 nan 0.000 0.431 317 T N -4.021 110.559 114.554 0.044 0.000 3.043 317 T HA -0.042 4.325 4.350 0.027 0.000 0.263 317 T C 1.982 176.755 174.700 0.122 0.000 1.094 317 T CA 0.574 62.747 62.100 0.121 0.000 1.127 317 T CB -0.337 68.617 68.868 0.144 0.000 0.905 317 T HN 0.335 nan 8.240 nan 0.000 0.490 318 R N 0.604 121.144 120.500 0.068 0.000 2.073 318 R HA 0.216 4.572 4.340 0.027 0.000 0.229 318 R C 2.395 178.694 176.300 -0.002 0.000 1.120 318 R CA 1.300 57.416 56.100 0.027 0.000 0.967 318 R CB -0.474 29.837 30.300 0.019 0.000 0.862 318 R HN 0.399 nan 8.270 nan 0.000 0.436 319 I N 0.691 121.269 120.570 0.013 0.000 2.226 319 I HA -0.239 3.948 4.170 0.027 0.000 0.245 319 I C 1.549 177.673 176.117 0.012 0.000 1.100 319 I CA 1.310 62.616 61.300 0.010 0.000 1.374 319 I CB 0.015 38.026 38.000 0.018 0.000 1.057 319 I HN 0.134 nan 8.210 nan 0.000 0.413 320 L N 0.507 121.757 121.223 0.046 0.000 2.818 320 L HA 0.109 4.465 4.340 0.027 0.000 0.243 320 L C 2.075 178.983 176.870 0.063 0.000 1.185 320 L CA -0.065 54.822 54.840 0.079 0.000 0.988 320 L CB -0.127 42.046 42.059 0.191 0.000 1.292 320 L HN 0.276 nan 8.230 nan 0.000 0.519 321 Q N 0.863 120.635 119.800 -0.046 0.000 2.112 321 Q HA -0.304 4.052 4.340 0.027 0.000 0.206 321 Q C 1.506 177.371 176.000 -0.225 0.000 0.987 321 Q CA 2.495 58.139 55.803 -0.264 0.000 0.858 321 Q CB -0.061 28.345 28.738 -0.552 0.000 0.905 321 Q HN 0.397 nan 8.270 nan 0.000 0.420 322 D N -0.461 119.862 120.400 -0.129 0.000 2.310 322 D HA -0.049 4.607 4.640 0.027 0.000 0.212 322 D C 1.217 177.522 176.300 0.009 0.000 0.965 322 D CA 1.091 55.047 54.000 -0.072 0.000 0.879 322 D CB -0.034 40.736 40.800 -0.051 0.000 0.921 322 D HN 0.307 nan 8.370 nan 0.000 0.510 323 S N -0.879 114.857 115.700 0.060 0.000 2.522 323 S HA 0.109 4.595 4.470 0.027 0.000 0.227 323 S C 0.689 175.405 174.600 0.193 0.000 0.986 323 S CA 0.171 58.454 58.200 0.139 0.000 0.929 323 S CB 0.253 63.568 63.200 0.192 0.000 0.769 323 S HN 0.246 nan 8.310 nan 0.000 0.529 324 L N 1.314 122.644 121.223 0.177 0.000 2.387 324 L HA 0.500 4.856 4.340 0.027 0.000 0.259 324 L C 0.913 177.897 176.870 0.189 0.000 1.050 324 L CA -0.500 54.454 54.840 0.191 0.000 0.922 324 L CB 0.788 42.988 42.059 0.236 0.000 1.280 324 L HN 0.248 nan 8.230 nan 0.000 0.449 325 G N 1.316 110.186 108.800 0.117 0.000 2.147 325 G HA2 -0.210 3.767 3.960 0.027 0.000 0.244 325 G HA3 -0.210 3.767 3.960 0.027 0.000 0.244 325 G C 0.379 175.329 174.900 0.083 0.000 1.005 325 G CA 0.147 45.303 45.100 0.094 0.000 0.713 325 G HN 0.794 nan 8.290 nan 0.000 0.515 326 G N -1.059 107.777 108.800 0.061 0.000 3.099 326 G HA2 0.592 4.568 3.960 0.027 0.000 0.151 326 G HA3 0.592 4.568 3.960 0.027 0.000 0.151 326 G C 0.643 175.561 174.900 0.031 0.000 1.265 326 G CA -0.315 44.800 45.100 0.024 0.000 0.981 326 G HN 0.312 nan 8.290 nan 0.000 0.601 327 R N -0.239 120.275 120.500 0.022 0.000 2.466 327 R HA 0.259 4.615 4.340 0.027 0.000 0.279 327 R C -0.290 176.048 176.300 0.063 0.000 0.976 327 R CA 0.037 56.161 56.100 0.039 0.000 1.081 327 R CB 0.528 30.841 30.300 0.022 0.000 1.215 327 R HN 0.229 nan 8.270 nan 0.000 0.546 328 T N 0.907 115.496 114.554 0.058 0.000 2.859 328 T HA 0.221 4.587 4.350 0.027 0.000 0.281 328 T C -0.223 174.514 174.700 0.062 0.000 1.005 328 T CA -0.608 61.530 62.100 0.064 0.000 1.025 328 T CB 2.167 71.060 68.868 0.041 0.000 0.977 328 T HN 0.066 nan 8.240 nan 0.000 0.458 329 R N 2.393 122.922 120.500 0.049 0.000 2.296 329 R HA 0.279 4.635 4.340 0.027 0.000 0.323 329 R C -0.842 175.472 176.300 0.023 0.000 1.067 329 R CA 0.107 56.213 56.100 0.010 0.000 0.946 329 R CB 0.104 30.369 30.300 -0.058 0.000 0.991 329 R HN 0.582 nan 8.270 nan 0.000 0.448 330 T N 2.478 117.063 114.554 0.051 0.000 2.829 330 T HA 0.357 4.724 4.350 0.027 0.000 0.280 330 T C -0.805 173.955 174.700 0.101 0.000 0.999 330 T CA -0.386 61.772 62.100 0.096 0.000 0.983 330 T CB 1.739 70.715 68.868 0.179 0.000 0.968 330 T HN 0.475 nan 8.240 nan 0.000 0.446 331 S N 2.026 117.796 115.700 0.117 0.000 2.536 331 S HA 0.678 5.164 4.470 0.027 0.000 0.298 331 S C -0.636 174.095 174.600 0.219 0.000 1.083 331 S CA -0.722 57.556 58.200 0.130 0.000 0.995 331 S CB 1.022 64.271 63.200 0.081 0.000 1.058 331 S HN 0.538 nan 8.310 nan 0.000 0.488 332 I N 2.481 123.167 120.570 0.194 0.000 2.433 332 I HA 0.453 4.639 4.170 0.027 0.000 0.292 332 I C -0.904 175.299 176.117 0.144 0.000 1.001 332 I CA -0.540 60.889 61.300 0.214 0.000 1.119 332 I CB 1.410 39.500 38.000 0.149 0.000 1.289 332 I HN 0.441 nan 8.210 nan 0.000 0.438 333 I N 5.846 126.510 120.570 0.155 0.000 2.328 333 I HA 0.454 4.640 4.170 0.027 0.000 0.287 333 I C 0.251 176.430 176.117 0.104 0.000 1.012 333 I CA -0.385 60.980 61.300 0.108 0.000 1.195 333 I CB 1.409 39.466 38.000 0.095 0.000 1.350 333 I HN 0.584 nan 8.210 nan 0.000 0.464 334 A N 4.815 127.655 122.820 0.033 0.000 2.274 334 A HA 0.693 5.029 4.320 0.027 0.000 0.309 334 A C 0.200 177.781 177.584 -0.004 0.000 1.226 334 A CA -0.432 51.633 52.037 0.047 0.000 0.853 334 A CB 0.559 19.532 19.000 -0.044 0.000 1.146 334 A HN 0.698 nan 8.150 nan 0.000 0.518 335 T N 0.726 115.290 114.554 0.017 0.000 2.824 335 T HA 0.710 5.077 4.350 0.027 0.000 0.280 335 T C -0.061 174.618 174.700 -0.036 0.000 0.995 335 T CA -0.452 61.642 62.100 -0.009 0.000 1.009 335 T CB 0.677 69.544 68.868 -0.001 0.000 0.955 335 T HN 0.954 nan 8.240 nan 0.000 0.452 336 I N -0.979 119.563 120.570 -0.047 0.000 3.145 336 I HA 0.842 5.029 4.170 0.027 0.000 0.313 336 I C -0.398 175.674 176.117 -0.074 0.000 1.122 336 I CA -1.198 60.068 61.300 -0.058 0.000 0.987 336 I CB 2.213 40.179 38.000 -0.057 0.000 1.236 336 I HN 0.651 nan 8.210 nan 0.000 0.453 337 S N 1.528 117.183 115.700 -0.075 0.000 2.565 337 S HA 0.597 5.084 4.470 0.027 0.000 0.290 337 S C -1.881 172.639 174.600 -0.133 0.000 1.150 337 S CA -1.666 56.474 58.200 -0.099 0.000 1.058 337 S CB 1.355 64.522 63.200 -0.055 0.000 1.032 337 S HN 0.665 nan 8.310 nan 0.000 0.510 338 P HA 0.221 nan 4.420 nan 0.000 0.249 338 P C -0.103 177.126 177.300 -0.117 0.000 1.229 338 P CA 0.108 63.009 63.100 -0.332 0.000 0.788 338 P CB -0.059 31.118 31.700 -0.872 0.000 1.072 339 A N 0.713 123.545 122.820 0.019 0.000 2.310 339 A HA 0.405 4.741 4.320 0.027 0.000 0.299 339 A C 1.557 179.219 177.584 0.129 0.000 1.147 339 A CA -0.034 52.135 52.037 0.220 0.000 0.818 339 A CB 0.562 19.708 19.000 0.243 0.000 1.096 339 A HN 0.123 nan 8.150 nan 0.000 0.495 340 S N 2.608 118.400 115.700 0.154 0.000 2.423 340 S HA -0.131 4.355 4.470 0.027 0.000 0.231 340 S C 1.733 176.382 174.600 0.083 0.000 1.014 340 S CA 1.018 59.282 58.200 0.107 0.000 0.965 340 S CB -0.551 62.733 63.200 0.141 0.000 0.785 340 S HN 0.676 nan 8.310 nan 0.000 0.495 341 L N 1.942 123.217 121.223 0.086 0.000 2.081 341 L HA -0.168 4.188 4.340 0.027 0.000 0.212 341 L C 1.067 177.963 176.870 0.044 0.000 1.080 341 L CA 1.883 56.758 54.840 0.059 0.000 0.754 341 L CB -0.710 41.384 42.059 0.057 0.000 0.893 341 L HN 0.467 nan 8.230 nan 0.000 0.433 342 N N -0.640 118.086 118.700 0.043 0.000 2.313 342 N HA -0.053 4.703 4.740 0.027 0.000 0.207 342 N C 1.323 176.846 175.510 0.021 0.000 1.141 342 N CA -0.309 52.755 53.050 0.023 0.000 0.830 342 N CB 0.332 38.825 38.487 0.010 0.000 1.008 342 N HN 0.136 nan 8.380 nan 0.000 0.481 343 L N 1.275 122.517 121.223 0.032 0.000 1.997 343 L HA -0.246 4.110 4.340 0.027 0.000 0.216 343 L C 1.926 178.815 176.870 0.032 0.000 1.074 343 L CA 1.976 56.836 54.840 0.034 0.000 0.763 343 L CB -0.262 41.821 42.059 0.041 0.000 0.890 343 L HN 0.165 nan 8.230 nan 0.000 0.434 344 E N -0.458 119.760 120.200 0.030 0.000 2.107 344 E HA -0.142 4.224 4.350 0.027 0.000 0.191 344 E C 2.152 178.767 176.600 0.026 0.000 0.982 344 E CA 0.896 57.316 56.400 0.032 0.000 0.809 344 E CB -0.216 29.503 29.700 0.031 0.000 0.756 344 E HN 0.603 nan 8.360 nan 0.000 0.459 345 E N 0.285 120.492 120.200 0.013 0.000 2.150 345 E HA -0.074 4.293 4.350 0.027 0.000 0.193 345 E C 2.048 178.647 176.600 -0.001 0.000 0.985 345 E CA 0.814 57.215 56.400 0.000 0.000 0.814 345 E CB -0.304 29.385 29.700 -0.019 0.000 0.752 345 E HN 0.198 nan 8.360 nan 0.000 0.466 346 T N 2.085 116.639 114.554 -0.001 0.000 2.708 346 T HA -0.103 4.263 4.350 0.027 0.000 0.266 346 T C 2.118 176.813 174.700 -0.008 0.000 1.037 346 T CA 0.860 62.956 62.100 -0.008 0.000 1.146 346 T CB -0.230 68.635 68.868 -0.005 0.000 0.865 346 T HN 0.100 nan 8.240 nan 0.000 0.435 347 L N 0.769 122.002 121.223 0.017 0.000 2.046 347 L HA -0.109 4.247 4.340 0.027 0.000 0.208 347 L C 2.888 179.769 176.870 0.017 0.000 1.077 347 L CA 1.035 55.892 54.840 0.028 0.000 0.747 347 L CB -0.673 41.436 42.059 0.083 0.000 0.896 347 L HN 0.250 nan 8.230 nan 0.000 0.432 348 S N -0.692 115.034 115.700 0.043 0.000 2.359 348 S HA -0.190 4.296 4.470 0.027 0.000 0.224 348 S C 2.006 176.670 174.600 0.107 0.000 1.035 348 S CA 1.925 60.170 58.200 0.076 0.000 1.018 348 S CB -0.358 62.883 63.200 0.068 0.000 0.876 348 S HN 0.440 nan 8.310 nan 0.000 0.448 349 T N 2.895 117.500 114.554 0.084 0.000 2.708 349 T HA 0.002 4.369 4.350 0.027 0.000 0.266 349 T C 1.769 176.517 174.700 0.079 0.000 1.037 349 T CA 1.068 63.254 62.100 0.143 0.000 1.146 349 T CB -0.477 68.441 68.868 0.084 0.000 0.865 349 T HN 0.242 nan 8.240 nan 0.000 0.435 350 L N 0.690 121.877 121.223 -0.060 0.000 2.046 350 L HA -0.090 4.267 4.340 0.027 0.000 0.208 350 L C 2.925 179.725 176.870 -0.118 0.000 1.077 350 L CA 1.128 55.853 54.840 -0.191 0.000 0.747 350 L CB -0.488 41.190 42.059 -0.635 0.000 0.896 350 L HN 0.149 nan 8.230 nan 0.000 0.432 351 E N -0.541 119.607 120.200 -0.087 0.000 2.077 351 E HA -0.246 4.120 4.350 0.027 0.000 0.193 351 E C 2.015 178.707 176.600 0.152 0.000 0.989 351 E CA 1.376 57.825 56.400 0.082 0.000 0.800 351 E CB -0.359 29.413 29.700 0.120 0.000 0.746 351 E HN 0.470 nan 8.360 nan 0.000 0.452 352 Y N 1.281 121.580 120.300 -0.001 0.000 2.145 352 Y HA -0.204 4.349 4.550 0.005 0.000 0.286 352 Y C 2.278 178.112 175.900 -0.110 0.000 1.145 352 Y CA 1.778 59.830 58.100 -0.081 0.000 1.148 352 Y CB -0.391 37.979 38.460 -0.150 0.000 0.981 352 Y HN 0.017 nan 8.280 nan 0.000 0.507 353 A N -0.492 122.454 122.820 0.210 0.000 1.902 353 A HA -0.251 4.085 4.320 0.027 0.000 0.217 353 A C 2.316 180.098 177.584 0.331 0.000 1.181 353 A CA 1.862 54.013 52.037 0.189 0.000 0.623 353 A CB -1.369 17.693 19.000 0.103 0.000 0.818 353 A HN 0.730 nan 8.150 nan 0.000 0.443 354 H N -0.200 119.060 119.070 0.317 0.000 2.321 354 H HA -0.065 4.505 4.556 0.024 0.000 0.300 354 H C 2.277 177.611 175.328 0.010 0.000 1.087 354 H CA 1.726 57.848 56.048 0.124 0.000 1.319 354 H CB -0.064 29.706 29.762 0.012 0.000 1.379 354 H HN 0.415 nan 8.280 nan 0.000 0.501 355 R N 0.080 120.586 120.500 0.009 0.000 2.139 355 R HA -0.117 4.239 4.340 0.027 0.000 0.243 355 R C 2.389 178.588 176.300 -0.167 0.000 1.145 355 R CA 0.988 57.025 56.100 -0.105 0.000 0.976 355 R CB -0.276 29.948 30.300 -0.127 0.000 0.866 355 R HN 0.303 nan 8.270 nan 0.000 0.449 356 A N 1.355 124.076 122.820 -0.165 0.000 2.119 356 A HA -0.133 4.203 4.320 0.027 0.000 0.217 356 A C 1.755 179.277 177.584 -0.103 0.000 1.153 356 A CA 1.005 52.941 52.037 -0.168 0.000 0.692 356 A CB -0.145 18.750 19.000 -0.175 0.000 0.799 356 A HN 0.240 nan 8.150 nan 0.000 0.458 357 K N 0.400 120.738 120.400 -0.103 0.000 2.152 357 K HA -0.115 4.221 4.320 0.027 0.000 0.206 357 K C 0.637 177.177 176.600 -0.101 0.000 1.048 357 K CA 1.291 57.521 56.287 -0.095 0.000 0.933 357 K CB -0.204 32.191 32.500 -0.174 0.000 0.721 357 K HN 0.349 nan 8.250 nan 0.000 0.447 358 N N 1.024 119.649 118.700 -0.124 0.000 2.501 358 N HA 0.031 4.787 4.740 0.027 0.000 0.195 358 N C 0.004 175.472 175.510 -0.070 0.000 1.213 358 N CA 0.487 53.480 53.050 -0.095 0.000 0.864 358 N CB -0.108 38.320 38.487 -0.099 0.000 0.999 358 N HN 0.203 nan 8.380 nan 0.000 0.454 359 I N 1.478 122.010 120.570 -0.063 0.000 2.471 359 I HA 0.027 4.214 4.170 0.027 0.000 0.286 359 I C 0.315 176.421 176.117 -0.017 0.000 1.079 359 I CA -0.057 61.219 61.300 -0.040 0.000 1.398 359 I CB 0.775 38.754 38.000 -0.035 0.000 1.403 359 I HN -0.199 nan 8.210 nan 0.000 0.530 360 L N 6.822 128.040 121.223 -0.009 0.000 2.264 360 L HA 0.377 4.733 4.340 0.027 0.000 0.289 360 L C -0.403 176.478 176.870 0.019 0.000 1.044 360 L CA -0.339 54.502 54.840 0.002 0.000 0.807 360 L CB 1.030 43.088 42.059 -0.002 0.000 1.192 360 L HN 0.621 nan 8.230 nan 0.000 0.425 361 N N 2.334 121.048 118.700 0.024 0.000 2.362 361 N HA 0.416 5.172 4.740 0.027 0.000 0.299 361 N C -0.795 174.734 175.510 0.033 0.000 1.170 361 N CA -0.604 52.467 53.050 0.035 0.000 0.825 361 N CB 1.885 40.398 38.487 0.044 0.000 1.299 361 N HN 0.334 nan 8.380 nan 0.000 0.502 362 K N 1.312 121.737 120.400 0.041 0.000 2.762 362 K HA 0.345 4.681 4.320 0.027 0.000 0.180 362 K C -2.554 174.091 176.600 0.076 0.000 1.067 362 K CA -1.448 54.868 56.287 0.047 0.000 0.973 362 K CB 1.192 33.715 32.500 0.037 0.000 1.290 362 K HN 0.361 nan 8.250 nan 0.000 0.604 363 P HA -0.094 nan 4.420 nan 0.000 0.265 363 P C -0.835 176.633 177.300 0.280 0.000 1.193 363 P CA 0.260 63.480 63.100 0.201 0.000 0.765 363 P CB 0.519 32.305 31.700 0.144 0.000 0.823 364 E N -0.087 120.238 120.200 0.208 0.000 2.390 364 E HA 0.631 4.997 4.350 0.027 0.000 0.277 364 E C -0.785 175.610 176.600 -0.341 0.000 0.939 364 E CA -1.370 55.025 56.400 -0.008 0.000 0.769 364 E CB 0.910 30.600 29.700 -0.017 0.000 1.251 364 E HN 0.197 nan 8.360 nan 0.000 0.450 365 V N 2.203 121.768 119.914 -0.581 0.000 2.872 365 V HA 0.073 4.209 4.120 0.027 0.000 0.307 365 V C 0.423 176.346 176.094 -0.286 0.000 1.072 365 V CA 0.096 62.043 62.300 -0.588 0.000 1.148 365 V CB 0.088 31.640 31.823 -0.452 0.000 0.954 365 V HN 0.634 nan 8.190 nan 0.000 0.490 366 N N 0.000 118.559 118.700 -0.235 0.000 1.763 366 N HA 0.000 4.756 4.740 0.027 0.000 0.220 366 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 366 N CB 0.000 38.412 38.487 -0.126 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667